GENERAL INFO

Title: 000174238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107376
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: -725.811189765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3212 -3.1658 -1.2455 6.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8123 -93.5170 -98.3057 -1.7187 2.5867 5.9090

JOB |

Energies

Energy Value Units
SCF Done: -725.811192490 Eh
Zero-point correction 0.260032 Eh
Thermal correction to Energy 0.275816 Eh
Thermal correction to Enthalpy 0.276760 Eh
Thermal correction to Gibbs Free Energy 0.216982 Eh
Sum of electronic and zero-point Energies -725.551160 Eh
Sum of electronic and thermal Energies -725.535377 Eh
Sum of electronic and thermal Enthalpies -725.534432 Eh
Sum of electronic and thermal Free Energies -725.594210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2645 -3.1775 1.4404 6.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7831 -94.6290 -98.0115 2.4144 2.6453 -5.6906

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