GENERAL INFO

Title: 000007335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.686430215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0394 0.9248 1.1069 1.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4955 -83.6698 -88.5365 -0.7554 -4.4293 -3.7173

JOB |

Energies

Energy Value Units
SCF Done: -617.686399565 Eh
Zero-point correction 0.271087 Eh
Thermal correction to Energy 0.286025 Eh
Thermal correction to Enthalpy 0.286969 Eh
Thermal correction to Gibbs Free Energy 0.228458 Eh
Sum of electronic and zero-point Energies -617.415312 Eh
Sum of electronic and thermal Energies -617.400375 Eh
Sum of electronic and thermal Enthalpies -617.399430 Eh
Sum of electronic and thermal Free Energies -617.457942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 1.0988 0.9336 1.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9084 -84.8605 -86.9509 -1.9008 -4.6696 -4.0633

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