GENERAL INFO

Title: 000190058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116682
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: -766.789820961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1681 -1.0601 -1.2209 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1993 -103.3301 -94.9002 -11.5580 -3.1424 1.5767

JOB |

Energies

Energy Value Units
SCF Done: -766.789760051 Eh
Zero-point correction 0.259458 Eh
Thermal correction to Energy 0.275203 Eh
Thermal correction to Enthalpy 0.276148 Eh
Thermal correction to Gibbs Free Energy 0.217991 Eh
Sum of electronic and zero-point Energies -766.530302 Eh
Sum of electronic and thermal Energies -766.514557 Eh
Sum of electronic and thermal Enthalpies -766.513612 Eh
Sum of electronic and thermal Free Energies -766.571770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 -0.9622 1.3102 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7952 -103.4780 -94.7977 10.9581 -3.8439 -0.8715

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