GENERAL INFO

Title: 000269446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163603
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: -540.404478093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8623 -2.6663 1.0330 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3987 -72.5060 -71.3015 7.5550 -3.5734 1.3065

JOB |

Energies

Energy Value Units
SCF Done: -540.404457670 Eh
Zero-point correction 0.242852 Eh
Thermal correction to Energy 0.254098 Eh
Thermal correction to Enthalpy 0.255042 Eh
Thermal correction to Gibbs Free Energy 0.207061 Eh
Sum of electronic and zero-point Energies -540.161605 Eh
Sum of electronic and thermal Energies -540.150360 Eh
Sum of electronic and thermal Enthalpies -540.149416 Eh
Sum of electronic and thermal Free Energies -540.197396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7931 2.7293 1.1805 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4568 -72.6971 -71.5317 7.7850 4.0960 -1.5675

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