GENERAL INFO

Title: 000150062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.64180747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9505 -7.7501 -1.8398 10.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6697 -131.3686 -133.1443 -26.4136 -6.6659 -2.9394

JOB |

Energies

Energy Value Units
SCF Done: -1089.64188025 Eh
Zero-point correction 0.338557 Eh
Thermal correction to Energy 0.360842 Eh
Thermal correction to Enthalpy 0.361786 Eh
Thermal correction to Gibbs Free Energy 0.286154 Eh
Sum of electronic and zero-point Energies -1089.303323 Eh
Sum of electronic and thermal Energies -1089.281039 Eh
Sum of electronic and thermal Enthalpies -1089.280094 Eh
Sum of electronic and thermal Free Energies -1089.355726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1410 7.7422 0.9070 10.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6696 -130.7728 -132.1938 26.7065 2.8202 -0.9396

Report data Creative Commons License
This HTML file Creative Commons License