GENERAL INFO

Title: 000115613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.834478542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7214 0.1581 0.0763 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7726 -85.0495 -94.1324 -7.0687 0.4104 1.4518

JOB |

Energies

Energy Value Units
SCF Done: -692.834471178 Eh
Zero-point correction 0.277600 Eh
Thermal correction to Energy 0.293953 Eh
Thermal correction to Enthalpy 0.294898 Eh
Thermal correction to Gibbs Free Energy 0.231128 Eh
Sum of electronic and zero-point Energies -692.556872 Eh
Sum of electronic and thermal Energies -692.540518 Eh
Sum of electronic and thermal Enthalpies -692.539574 Eh
Sum of electronic and thermal Free Energies -692.603343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7224 -0.0509 0.1412 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4028 -85.4337 -94.2281 -7.1242 -0.8446 -1.3566

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