GENERAL INFO

Title: 000268023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164727
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: -767.934194506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -3.6388 -0.0033 3.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4804 -100.9496 -98.5625 0.0090 8.7344 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.934202077 Eh
Zero-point correction 0.277357 Eh
Thermal correction to Energy 0.296730 Eh
Thermal correction to Enthalpy 0.297674 Eh
Thermal correction to Gibbs Free Energy 0.226171 Eh
Sum of electronic and zero-point Energies -767.656845 Eh
Sum of electronic and thermal Energies -767.637472 Eh
Sum of electronic and thermal Enthalpies -767.636528 Eh
Sum of electronic and thermal Free Energies -767.708031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.6387 0.0003 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9459 -103.1359 -98.0981 0.0013 9.4903 0.0009

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