GENERAL INFO

Title: 000045916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -689.250712008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6161 1.3695 -1.0714 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2143 -74.8234 -92.8452 11.4658 -9.2980 -2.6755

JOB |

Energies

Energy Value Units
SCF Done: -689.250709201 Eh
Zero-point correction 0.211783 Eh
Thermal correction to Energy 0.225279 Eh
Thermal correction to Enthalpy 0.226223 Eh
Thermal correction to Gibbs Free Energy 0.170929 Eh
Sum of electronic and zero-point Energies -689.038927 Eh
Sum of electronic and thermal Energies -689.025431 Eh
Sum of electronic and thermal Enthalpies -689.024486 Eh
Sum of electronic and thermal Free Energies -689.079780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5709 1.5035 -0.9990 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3492 -74.1953 -94.2325 12.0646 -7.6448 0.5532

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