GENERAL INFO

Title: 000081397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 1
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: -595.427907814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2150 1.6238 1.4490 2.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8900 -97.5039 -75.7062 1.8749 2.0249 -3.5678

JOB |

Energies

Energy Value Units
SCF Done: -595.427872432 Eh
Zero-point correction 0.243495 Eh
Thermal correction to Energy 0.255945 Eh
Thermal correction to Enthalpy 0.256889 Eh
Thermal correction to Gibbs Free Energy 0.204197 Eh
Sum of electronic and zero-point Energies -595.184378 Eh
Sum of electronic and thermal Energies -595.171928 Eh
Sum of electronic and thermal Enthalpies -595.170984 Eh
Sum of electronic and thermal Free Energies -595.223676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1950 1.8774 -1.1046 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7832 -79.8594 -93.4247 2.1424 -0.8876 9.2737

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