GENERAL INFO

Title: 000164910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104068
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: -724.714285901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7636 3.1911 0.3831 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3604 -82.7933 -94.8462 6.0969 -9.5198 0.9995

JOB |

Energies

Energy Value Units
SCF Done: -724.714295303 Eh
Zero-point correction 0.240431 Eh
Thermal correction to Energy 0.255876 Eh
Thermal correction to Enthalpy 0.256820 Eh
Thermal correction to Gibbs Free Energy 0.196839 Eh
Sum of electronic and zero-point Energies -724.473864 Eh
Sum of electronic and thermal Energies -724.458419 Eh
Sum of electronic and thermal Enthalpies -724.457475 Eh
Sum of electronic and thermal Free Energies -724.517456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 3.2303 0.4481 3.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8039 -83.0707 -94.7808 6.1705 -9.3358 1.2843

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