GENERAL INFO

Title: 000086732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.106961693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0565 4.7565 -0.2976 5.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2394 -65.3410 -59.5263 9.6414 -1.0519 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -463.106976306 Eh
Zero-point correction 0.206576 Eh
Thermal correction to Energy 0.217433 Eh
Thermal correction to Enthalpy 0.218377 Eh
Thermal correction to Gibbs Free Energy 0.169355 Eh
Sum of electronic and zero-point Energies -462.900400 Eh
Sum of electronic and thermal Energies -462.889543 Eh
Sum of electronic and thermal Enthalpies -462.888599 Eh
Sum of electronic and thermal Free Energies -462.937621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8455 -4.8500 -0.1152 5.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5537 -66.2456 -59.5384 -9.8975 0.1751 -0.5707

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