GENERAL INFO

Title: 000095136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 4
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: -766.752435159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0589 -0.7561 1.7071 1.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5610 -93.3650 -93.4658 1.1783 -1.8361 -0.9469

JOB |

Energies

Energy Value Units
SCF Done: -766.752413132 Eh
Zero-point correction 0.258509 Eh
Thermal correction to Energy 0.275132 Eh
Thermal correction to Enthalpy 0.276077 Eh
Thermal correction to Gibbs Free Energy 0.211043 Eh
Sum of electronic and zero-point Energies -766.493904 Eh
Sum of electronic and thermal Energies -766.477281 Eh
Sum of electronic and thermal Enthalpies -766.476337 Eh
Sum of electronic and thermal Free Energies -766.541370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0693 0.9509 -1.6065 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5435 -93.2606 -93.6188 -1.0278 1.6228 -0.8407

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