GENERAL INFO

Title: 000112553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.391109031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0429 4.9943 -0.2959 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4635 -77.5082 -72.9959 15.7832 -2.4487 0.6683

JOB |

Energies

Energy Value Units
SCF Done: -540.391107142 Eh
Zero-point correction 0.239247 Eh
Thermal correction to Energy 0.252548 Eh
Thermal correction to Enthalpy 0.253492 Eh
Thermal correction to Gibbs Free Energy 0.197374 Eh
Sum of electronic and zero-point Energies -540.151861 Eh
Sum of electronic and thermal Energies -540.138559 Eh
Sum of electronic and thermal Enthalpies -540.137615 Eh
Sum of electronic and thermal Free Energies -540.193733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9308 -4.8539 1.3005 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8715 -78.2746 -73.2285 15.9942 -2.8201 1.2260

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