GENERAL INFO

Title: 000221895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.590055066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9129 1.6625 1.1455 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4070 -75.1038 -74.9456 -5.1874 -0.1739 0.9390

JOB |

Energies

Energy Value Units
SCF Done: -541.590068512 Eh
Zero-point correction 0.265813 Eh
Thermal correction to Energy 0.277354 Eh
Thermal correction to Enthalpy 0.278298 Eh
Thermal correction to Gibbs Free Energy 0.229422 Eh
Sum of electronic and zero-point Energies -541.324255 Eh
Sum of electronic and thermal Energies -541.312715 Eh
Sum of electronic and thermal Enthalpies -541.311770 Eh
Sum of electronic and thermal Free Energies -541.360647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9189 -1.7309 1.0339 2.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3692 -75.0696 -75.0650 -5.2047 -0.1739 -0.8863

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