GENERAL INFO

Title: 000022178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13845
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: -670.557329007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6207 3.8943 -1.8148 5.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2153 -78.6649 -90.2244 0.6928 3.6731 2.1678

JOB |

Energies

Energy Value Units
SCF Done: -670.557305314 Eh
Zero-point correction 0.245331 Eh
Thermal correction to Energy 0.259957 Eh
Thermal correction to Enthalpy 0.260901 Eh
Thermal correction to Gibbs Free Energy 0.204042 Eh
Sum of electronic and zero-point Energies -670.311974 Eh
Sum of electronic and thermal Energies -670.297349 Eh
Sum of electronic and thermal Enthalpies -670.296404 Eh
Sum of electronic and thermal Free Energies -670.353263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5797 4.0272 1.5668 5.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1018 -79.0602 -90.4391 -0.9789 3.5793 -2.9821

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