GENERAL INFO

Title: 000294189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190190
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: -595.459857624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 2.7831 1.1672 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3459 -77.2418 -88.4012 -2.2590 -4.5983 -1.4206

JOB |

Energies

Energy Value Units
SCF Done: -595.459852555 Eh
Zero-point correction 0.245793 Eh
Thermal correction to Energy 0.257449 Eh
Thermal correction to Enthalpy 0.258393 Eh
Thermal correction to Gibbs Free Energy 0.208569 Eh
Sum of electronic and zero-point Energies -595.214060 Eh
Sum of electronic and thermal Energies -595.202404 Eh
Sum of electronic and thermal Enthalpies -595.201460 Eh
Sum of electronic and thermal Free Energies -595.251283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 -2.7774 -1.1852 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4564 -77.6667 -88.3330 2.2237 4.7099 -1.3637

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