GENERAL INFO

Title: 000290846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O2
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: -650.986390594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7258 1.4794 -0.2311 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1974 -78.7475 -88.1766 1.8041 0.8660 1.3295

JOB |

Energies

Energy Value Units
SCF Done: -650.986371699 Eh
Zero-point correction 0.192610 Eh
Thermal correction to Energy 0.204170 Eh
Thermal correction to Enthalpy 0.205115 Eh
Thermal correction to Gibbs Free Energy 0.154581 Eh
Sum of electronic and zero-point Energies -650.793762 Eh
Sum of electronic and thermal Energies -650.782201 Eh
Sum of electronic and thermal Enthalpies -650.781257 Eh
Sum of electronic and thermal Free Energies -650.831791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 -1.4499 0.4258 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8414 -78.5975 -88.3720 -1.9503 -0.6109 0.1334

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