GENERAL INFO

Title: 000180041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -539.140310667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3675 1.0332 3.4289 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3103 -74.4011 -72.7052 -3.9003 9.2597 -0.1067

JOB |

Energies

Energy Value Units
SCF Done: -539.140311337 Eh
Zero-point correction 0.212234 Eh
Thermal correction to Energy 0.226439 Eh
Thermal correction to Enthalpy 0.227383 Eh
Thermal correction to Gibbs Free Energy 0.169909 Eh
Sum of electronic and zero-point Energies -538.928077 Eh
Sum of electronic and thermal Energies -538.913872 Eh
Sum of electronic and thermal Enthalpies -538.912928 Eh
Sum of electronic and thermal Free Energies -538.970403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5904 -0.5693 -3.4412 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8896 -74.4831 -71.3947 4.9361 -9.5400 0.0123

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