GENERAL INFO

Title: 000010143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1130.06383168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9970 -1.8080 0.3556 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9842 -134.5739 -146.6381 0.7828 -3.5110 0.0769

JOB |

Energies

Energy Value Units
SCF Done: -1130.06381684 Eh
Zero-point correction 0.388995 Eh
Thermal correction to Energy 0.412813 Eh
Thermal correction to Enthalpy 0.413757 Eh
Thermal correction to Gibbs Free Energy 0.337124 Eh
Sum of electronic and zero-point Energies -1129.674822 Eh
Sum of electronic and thermal Energies -1129.651004 Eh
Sum of electronic and thermal Enthalpies -1129.650059 Eh
Sum of electronic and thermal Free Energies -1129.726693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0091 -1.7971 -0.3073 3.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7406 -134.2176 -146.5987 -0.6016 -3.4094 -0.2592

Report data Creative Commons License
This HTML file Creative Commons License