GENERAL INFO

Title: 000228983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.357295813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8922 1.9089 -1.0708 3.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1570 -78.6356 -79.7260 -8.6812 8.3419 -1.7085

JOB |

Energies

Energy Value Units
SCF Done: -541.357309031 Eh
Zero-point correction 0.245610 Eh
Thermal correction to Energy 0.258728 Eh
Thermal correction to Enthalpy 0.259672 Eh
Thermal correction to Gibbs Free Energy 0.204543 Eh
Sum of electronic and zero-point Energies -541.111699 Eh
Sum of electronic and thermal Energies -541.098581 Eh
Sum of electronic and thermal Enthalpies -541.097637 Eh
Sum of electronic and thermal Free Energies -541.152766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0311 1.9405 -0.4492 3.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4401 -75.8782 -80.8428 -9.7160 5.0278 -1.2753

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