GENERAL INFO

Title: 000200101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120333
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: -766.753209713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5209 0.0104 -0.3263 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2406 -85.8115 -94.8081 10.9641 0.7666 2.1946

JOB |

Energies

Energy Value Units
SCF Done: -766.753229461 Eh
Zero-point correction 0.256512 Eh
Thermal correction to Energy 0.274505 Eh
Thermal correction to Enthalpy 0.275449 Eh
Thermal correction to Gibbs Free Energy 0.209977 Eh
Sum of electronic and zero-point Energies -766.496717 Eh
Sum of electronic and thermal Energies -766.478724 Eh
Sum of electronic and thermal Enthalpies -766.477780 Eh
Sum of electronic and thermal Free Energies -766.543253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5364 0.1071 -0.1278 2.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0939 -85.2930 -94.4779 10.5521 1.8147 3.4466

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