GENERAL INFO

Title: 000262059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168721
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: -541.345169247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 0.5473 0.1090 1.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4001 -70.4874 -79.8919 -4.1907 -2.3299 5.9109

JOB |

Energies

Energy Value Units
SCF Done: -541.345179832 Eh
Zero-point correction 0.244380 Eh
Thermal correction to Energy 0.258742 Eh
Thermal correction to Enthalpy 0.259686 Eh
Thermal correction to Gibbs Free Energy 0.203265 Eh
Sum of electronic and zero-point Energies -541.100800 Eh
Sum of electronic and thermal Energies -541.086438 Eh
Sum of electronic and thermal Enthalpies -541.085494 Eh
Sum of electronic and thermal Free Energies -541.141915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8273 -0.6423 0.1026 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6267 -67.4805 -82.5071 4.3251 0.6418 1.9005

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