GENERAL INFO

Title: 000085662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -727.337610776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6077 0.8292 1.5096 2.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2502 -83.0384 -100.2583 2.1106 5.1300 -3.0860

JOB |

Energies

Energy Value Units
SCF Done: -727.337608938 Eh
Zero-point correction 0.217596 Eh
Thermal correction to Energy 0.231572 Eh
Thermal correction to Enthalpy 0.232516 Eh
Thermal correction to Gibbs Free Energy 0.175504 Eh
Sum of electronic and zero-point Energies -727.120013 Eh
Sum of electronic and thermal Energies -727.106037 Eh
Sum of electronic and thermal Enthalpies -727.105093 Eh
Sum of electronic and thermal Free Energies -727.162105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6561 0.9065 -1.4094 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1536 -82.9073 -100.7441 -2.3644 3.6549 3.3782

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