GENERAL INFO

Title: 000052157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34099
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: -595.448507808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3779 -1.6359 -3.5196 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7800 -87.4562 -82.8209 -0.4811 7.5596 -6.1850

JOB |

Energies

Energy Value Units
SCF Done: -595.448498030 Eh
Zero-point correction 0.241832 Eh
Thermal correction to Energy 0.255301 Eh
Thermal correction to Enthalpy 0.256245 Eh
Thermal correction to Gibbs Free Energy 0.201267 Eh
Sum of electronic and zero-point Energies -595.206666 Eh
Sum of electronic and thermal Energies -595.193197 Eh
Sum of electronic and thermal Enthalpies -595.192253 Eh
Sum of electronic and thermal Free Energies -595.247231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5957 1.9442 3.3275 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2445 -88.8618 -81.1536 1.5337 -6.4973 -6.6748

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