GENERAL INFO

Title: 000124039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 3
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: -767.745822396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3754 5.2605 -0.2609 5.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9313 -111.8153 -96.1275 -10.0212 -4.4276 4.0860

JOB |

Energies

Energy Value Units
SCF Done: -767.745836483 Eh
Zero-point correction 0.267927 Eh
Thermal correction to Energy 0.283396 Eh
Thermal correction to Enthalpy 0.284340 Eh
Thermal correction to Gibbs Free Energy 0.225146 Eh
Sum of electronic and zero-point Energies -767.477910 Eh
Sum of electronic and thermal Energies -767.462441 Eh
Sum of electronic and thermal Enthalpies -767.461497 Eh
Sum of electronic and thermal Free Energies -767.520690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4953 -5.2282 0.2490 5.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4643 -112.7648 -96.2371 9.3061 4.5961 3.7782

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