GENERAL INFO

Title: 000182366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1013.55792215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4271 0.1100 -2.8267 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1991 -129.2249 -126.4183 6.6870 -6.9227 5.6177

JOB |

Energies

Energy Value Units
SCF Done: -1013.55786203 Eh
Zero-point correction 0.327239 Eh
Thermal correction to Energy 0.347840 Eh
Thermal correction to Enthalpy 0.348784 Eh
Thermal correction to Gibbs Free Energy 0.272909 Eh
Sum of electronic and zero-point Energies -1013.230623 Eh
Sum of electronic and thermal Energies -1013.210022 Eh
Sum of electronic and thermal Enthalpies -1013.209078 Eh
Sum of electronic and thermal Free Energies -1013.284953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2917 2.1644 -2.0566 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4570 -121.4435 -132.6541 -1.4614 9.9140 -2.1150

Report data Creative Commons License
This HTML file Creative Commons License