GENERAL INFO

Title: 000179609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -670.623554505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3807 -0.2048 0.7872 0.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9084 -91.4492 -91.0504 0.6426 -5.6066 -0.2404

JOB |

Energies

Energy Value Units
SCF Done: -670.623538240 Eh
Zero-point correction 0.245267 Eh
Thermal correction to Energy 0.260411 Eh
Thermal correction to Enthalpy 0.261355 Eh
Thermal correction to Gibbs Free Energy 0.200972 Eh
Sum of electronic and zero-point Energies -670.378271 Eh
Sum of electronic and thermal Energies -670.363127 Eh
Sum of electronic and thermal Enthalpies -670.362183 Eh
Sum of electronic and thermal Free Energies -670.422566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4047 0.8012 0.0243 0.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4222 -91.3765 -91.5876 -5.1496 0.0413 0.0886

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