GENERAL INFO

Title: 000179406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.217181206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1456 -2.4674 -1.3669 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3631 -91.1335 -103.5251 -3.1539 -1.2223 -4.2616

JOB |

Energies

Energy Value Units
SCF Done: -764.217178949 Eh
Zero-point correction 0.202593 Eh
Thermal correction to Energy 0.215601 Eh
Thermal correction to Enthalpy 0.216546 Eh
Thermal correction to Gibbs Free Energy 0.163074 Eh
Sum of electronic and zero-point Energies -764.014586 Eh
Sum of electronic and thermal Energies -764.001578 Eh
Sum of electronic and thermal Enthalpies -764.000633 Eh
Sum of electronic and thermal Free Energies -764.054105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0736 2.5270 -1.3155 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3582 -91.0601 -103.2470 -2.8748 0.7864 4.4504

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