GENERAL INFO

Title: 000021184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -820.928970817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1160 0.0132 -3.2944 3.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5734 -92.4609 -102.1470 5.6664 -5.6328 -2.0084

JOB |

Energies

Energy Value Units
SCF Done: -820.928991056 Eh
Zero-point correction 0.254880 Eh
Thermal correction to Energy 0.271927 Eh
Thermal correction to Enthalpy 0.272871 Eh
Thermal correction to Gibbs Free Energy 0.204177 Eh
Sum of electronic and zero-point Energies -820.674111 Eh
Sum of electronic and thermal Energies -820.657064 Eh
Sum of electronic and thermal Enthalpies -820.656120 Eh
Sum of electronic and thermal Free Energies -820.724814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3382 0.1073 -3.2771 3.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5956 -91.0446 -103.0616 5.5510 4.5044 2.9327

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