GENERAL INFO

Title: 000260954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.986969028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7479 -0.0791 0.7801 1.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8728 -85.5657 -100.6455 -5.8339 2.9976 2.5760

JOB |

Energies

Energy Value Units
SCF Done: -767.986965990 Eh
Zero-point correction 0.277535 Eh
Thermal correction to Energy 0.296704 Eh
Thermal correction to Enthalpy 0.297648 Eh
Thermal correction to Gibbs Free Energy 0.227008 Eh
Sum of electronic and zero-point Energies -767.709431 Eh
Sum of electronic and thermal Energies -767.690262 Eh
Sum of electronic and thermal Enthalpies -767.689318 Eh
Sum of electronic and thermal Free Energies -767.759958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7623 -0.0015 -0.7698 1.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8812 -85.2356 -101.0848 5.4102 4.2392 -0.8451

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