GENERAL INFO

Title: 000263795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.462994086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 3.4070 2.1440 4.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6727 -87.3317 -86.5280 -2.2970 0.6413 -1.4713

JOB |

Energies

Energy Value Units
SCF Done: -595.462953594 Eh
Zero-point correction 0.240544 Eh
Thermal correction to Energy 0.254767 Eh
Thermal correction to Enthalpy 0.255711 Eh
Thermal correction to Gibbs Free Energy 0.197611 Eh
Sum of electronic and zero-point Energies -595.222409 Eh
Sum of electronic and thermal Energies -595.208187 Eh
Sum of electronic and thermal Enthalpies -595.207242 Eh
Sum of electronic and thermal Free Energies -595.265342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7158 -3.8466 0.1186 4.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0489 -88.1274 -85.6441 -0.0031 -0.4942 0.1995

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