GENERAL INFO

Title: 000095819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60640
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: -670.592314887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 -3.1964 0.0065 3.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4226 -80.9604 -94.5345 -17.0872 9.1569 0.1924

JOB |

Energies

Energy Value Units
SCF Done: -670.592316659 Eh
Zero-point correction 0.242867 Eh
Thermal correction to Energy 0.259161 Eh
Thermal correction to Enthalpy 0.260105 Eh
Thermal correction to Gibbs Free Energy 0.197550 Eh
Sum of electronic and zero-point Energies -670.349450 Eh
Sum of electronic and thermal Energies -670.333156 Eh
Sum of electronic and thermal Enthalpies -670.332212 Eh
Sum of electronic and thermal Free Energies -670.394767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1082 3.2258 0.2016 3.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2047 -81.8048 -94.3045 17.8376 -8.1340 0.7217

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