GENERAL INFO

Title: 000137348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71073
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: -724.728264385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9693 0.6260 4.8269 7.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7764 -80.8823 -98.5571 2.2141 -9.4225 2.8240

JOB |

Energies

Energy Value Units
SCF Done: -724.728267795 Eh
Zero-point correction 0.242870 Eh
Thermal correction to Energy 0.257340 Eh
Thermal correction to Enthalpy 0.258284 Eh
Thermal correction to Gibbs Free Energy 0.197238 Eh
Sum of electronic and zero-point Energies -724.485397 Eh
Sum of electronic and thermal Energies -724.470928 Eh
Sum of electronic and thermal Enthalpies -724.469983 Eh
Sum of electronic and thermal Free Energies -724.531030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1356 0.1206 4.6548 7.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0394 -82.3370 -97.2865 2.2051 8.2576 -4.9803

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