GENERAL INFO

Title: 000230994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140433
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: -540.393576976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5400 1.7446 -0.9927 2.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3164 -77.2414 -69.7838 -3.6523 3.5653 1.5303

JOB |

Energies

Energy Value Units
SCF Done: -540.393623361 Eh
Zero-point correction 0.239041 Eh
Thermal correction to Energy 0.252349 Eh
Thermal correction to Enthalpy 0.253293 Eh
Thermal correction to Gibbs Free Energy 0.199452 Eh
Sum of electronic and zero-point Energies -540.154582 Eh
Sum of electronic and thermal Energies -540.141275 Eh
Sum of electronic and thermal Enthalpies -540.140331 Eh
Sum of electronic and thermal Free Energies -540.194172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5892 -1.9278 0.5071 2.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3766 -74.7643 -72.0223 -5.2064 0.3597 3.5721

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