GENERAL INFO

Title: 000100194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81710
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: -595.414618985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1551 -1.9212 1.1471 2.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0661 -83.7394 -84.3985 -1.8147 1.3408 -3.4090

JOB |

Energies

Energy Value Units
SCF Done: -595.414619212 Eh
Zero-point correction 0.241933 Eh
Thermal correction to Energy 0.254883 Eh
Thermal correction to Enthalpy 0.255828 Eh
Thermal correction to Gibbs Free Energy 0.202785 Eh
Sum of electronic and zero-point Energies -595.172687 Eh
Sum of electronic and thermal Energies -595.159736 Eh
Sum of electronic and thermal Enthalpies -595.158792 Eh
Sum of electronic and thermal Free Energies -595.211834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1739 -1.9345 1.1050 2.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4215 -83.5197 -84.6098 -1.4416 1.1174 -3.3540

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