GENERAL INFO

Title: 000046075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.904558769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -0.1074 0.1654 0.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7776 -91.0723 -98.3168 5.5380 -0.5575 -0.8790

JOB |

Energies

Energy Value Units
SCF Done: -725.904604583 Eh
Zero-point correction 0.263843 Eh
Thermal correction to Energy 0.279593 Eh
Thermal correction to Enthalpy 0.280537 Eh
Thermal correction to Gibbs Free Energy 0.219545 Eh
Sum of electronic and zero-point Energies -725.640762 Eh
Sum of electronic and thermal Energies -725.625011 Eh
Sum of electronic and thermal Enthalpies -725.624067 Eh
Sum of electronic and thermal Free Energies -725.685060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0721 -0.1238 -0.1508 0.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8825 -89.8521 -98.3927 -7.7696 0.8063 -0.2691

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