GENERAL INFO

Title: 000007332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4514
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: -670.633977535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2227 1.0071 0.7455 1.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6787 -90.5267 -90.7750 -2.8782 -3.1300 0.2049

JOB |

Energies

Energy Value Units
SCF Done: -670.633975398 Eh
Zero-point correction 0.243509 Eh
Thermal correction to Energy 0.258602 Eh
Thermal correction to Enthalpy 0.259547 Eh
Thermal correction to Gibbs Free Energy 0.200260 Eh
Sum of electronic and zero-point Energies -670.390467 Eh
Sum of electronic and thermal Energies -670.375373 Eh
Sum of electronic and thermal Enthalpies -670.374429 Eh
Sum of electronic and thermal Free Energies -670.433715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2045 1.2687 0.0669 1.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6844 -90.7035 -90.9679 -4.1760 -0.2638 0.0125

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