GENERAL INFO

Title: 000077980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.699252325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8478 2.1832 -2.3168 3.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3606 -80.0253 -89.6795 -4.2874 -7.5431 -0.9014

JOB |

Energies

Energy Value Units
SCF Done: -724.699258766 Eh
Zero-point correction 0.241033 Eh
Thermal correction to Energy 0.256256 Eh
Thermal correction to Enthalpy 0.257200 Eh
Thermal correction to Gibbs Free Energy 0.198087 Eh
Sum of electronic and zero-point Energies -724.458226 Eh
Sum of electronic and thermal Energies -724.443003 Eh
Sum of electronic and thermal Enthalpies -724.442059 Eh
Sum of electronic and thermal Free Energies -724.501172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1137 2.4640 1.7355 3.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9649 -79.9716 -92.6059 3.5236 -8.7276 0.7751

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