GENERAL INFO

Title: 000098045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62207
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: -595.475611957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4608 -3.6387 1.3572 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9084 -87.5084 -77.0007 13.7520 -7.3332 5.3151

JOB |

Energies

Energy Value Units
SCF Done: -595.475618100 Eh
Zero-point correction 0.244282 Eh
Thermal correction to Energy 0.256692 Eh
Thermal correction to Enthalpy 0.257636 Eh
Thermal correction to Gibbs Free Energy 0.205703 Eh
Sum of electronic and zero-point Energies -595.231336 Eh
Sum of electronic and thermal Energies -595.218926 Eh
Sum of electronic and thermal Enthalpies -595.217982 Eh
Sum of electronic and thermal Free Energies -595.269915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 3.6491 -1.4488 4.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9103 -88.0153 -77.4921 -13.4176 7.6610 5.9088

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