GENERAL INFO

Title: 000086842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58288
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: -670.583736737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2542 2.5098 1.2609 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7476 -94.5796 -80.6877 -7.7056 -0.2716 -5.4420

JOB |

Energies

Energy Value Units
SCF Done: -670.583711271 Eh
Zero-point correction 0.244339 Eh
Thermal correction to Energy 0.259517 Eh
Thermal correction to Enthalpy 0.260461 Eh
Thermal correction to Gibbs Free Energy 0.200801 Eh
Sum of electronic and zero-point Energies -670.339373 Eh
Sum of electronic and thermal Energies -670.324194 Eh
Sum of electronic and thermal Enthalpies -670.323250 Eh
Sum of electronic and thermal Free Energies -670.382910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4710 -2.6164 -0.1556 3.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2629 -94.9780 -79.6178 7.6988 -3.1054 0.4625

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