GENERAL INFO

Title: 000271370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.406717667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9913 0.0673 0.0020 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5762 -67.8236 -72.4585 -2.0627 -2.2431 2.0532

JOB |

Energies

Energy Value Units
SCF Done: -540.406732729 Eh
Zero-point correction 0.241537 Eh
Thermal correction to Energy 0.253993 Eh
Thermal correction to Enthalpy 0.254938 Eh
Thermal correction to Gibbs Free Energy 0.202225 Eh
Sum of electronic and zero-point Energies -540.165195 Eh
Sum of electronic and thermal Energies -540.152739 Eh
Sum of electronic and thermal Enthalpies -540.151795 Eh
Sum of electronic and thermal Free Energies -540.204507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9859 0.1612 0.1038 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5504 -67.1582 -73.0297 -1.2220 2.4455 -1.5965

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