GENERAL INFO

Title: 000238331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.640479909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3151 0.6011 3.4305 4.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6796 -83.4710 -83.7633 -2.3040 4.3859 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -596.640494861 Eh
Zero-point correction 0.261496 Eh
Thermal correction to Energy 0.276574 Eh
Thermal correction to Enthalpy 0.277518 Eh
Thermal correction to Gibbs Free Energy 0.218269 Eh
Sum of electronic and zero-point Energies -596.378999 Eh
Sum of electronic and thermal Energies -596.363921 Eh
Sum of electronic and thermal Enthalpies -596.362977 Eh
Sum of electronic and thermal Free Energies -596.422226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5540 -0.5391 3.1937 4.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1154 -83.3418 -83.6526 -2.7099 -4.0446 0.1112

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