GENERAL INFO

Title: 000216390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135010
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: -540.395926682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4596 -1.6074 -1.3306 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3749 -74.5555 -73.3255 -1.5966 -4.3305 -3.8066

JOB |

Energies

Energy Value Units
SCF Done: -540.395935153 Eh
Zero-point correction 0.239592 Eh
Thermal correction to Energy 0.251795 Eh
Thermal correction to Enthalpy 0.252739 Eh
Thermal correction to Gibbs Free Energy 0.200365 Eh
Sum of electronic and zero-point Energies -540.156343 Eh
Sum of electronic and thermal Energies -540.144141 Eh
Sum of electronic and thermal Enthalpies -540.143196 Eh
Sum of electronic and thermal Free Energies -540.195570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 1.6272 -1.3276 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0098 -74.6237 -73.7372 -1.4406 4.1309 3.9686

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