GENERAL INFO

Title: 000014420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1092.08463954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4765 2.3880 2.5983 4.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3954 -130.4202 -128.2027 -8.3455 -3.9816 8.1681

JOB |

Energies

Energy Value Units
SCF Done: -1092.08457994 Eh
Zero-point correction 0.381463 Eh
Thermal correction to Energy 0.406647 Eh
Thermal correction to Enthalpy 0.407592 Eh
Thermal correction to Gibbs Free Energy 0.324088 Eh
Sum of electronic and zero-point Energies -1091.703117 Eh
Sum of electronic and thermal Energies -1091.677933 Eh
Sum of electronic and thermal Enthalpies -1091.676988 Eh
Sum of electronic and thermal Free Energies -1091.760492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0402 2.5709 1.6551 4.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8024 -129.0950 -134.8266 -10.3983 -1.9694 7.0128

Report data Creative Commons License
This HTML file Creative Commons License