GENERAL INFO

Title: 000077627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.440487005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9647 0.9779 1.3564 2.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6724 -98.1849 -106.2954 -1.3509 -0.9055 2.1693

JOB |

Energies

Energy Value Units
SCF Done: -803.440468676 Eh
Zero-point correction 0.227526 Eh
Thermal correction to Energy 0.243163 Eh
Thermal correction to Enthalpy 0.244107 Eh
Thermal correction to Gibbs Free Energy 0.182769 Eh
Sum of electronic and zero-point Energies -803.212942 Eh
Sum of electronic and thermal Energies -803.197306 Eh
Sum of electronic and thermal Enthalpies -803.196361 Eh
Sum of electronic and thermal Free Energies -803.257700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9594 -1.0011 -1.3473 2.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6566 -97.9095 -106.1752 1.6147 0.1678 2.0332

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