GENERAL INFO

Title: 000070527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1
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: -541.366176262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2731 -0.0002 1.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2482 -78.4279 -78.4516 0.0000 -0.0513 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -541.366176120 Eh
Zero-point correction 0.251942 Eh
Thermal correction to Energy 0.263023 Eh
Thermal correction to Enthalpy 0.263967 Eh
Thermal correction to Gibbs Free Energy 0.215353 Eh
Sum of electronic and zero-point Energies -541.114234 Eh
Sum of electronic and thermal Energies -541.103153 Eh
Sum of electronic and thermal Enthalpies -541.102209 Eh
Sum of electronic and thermal Free Energies -541.150824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2731 0.0002 1.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2484 -78.4644 -78.4515 -0.0001 0.0628 0.0004

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