GENERAL INFO

Title: 000134121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -841.451964584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0148 0.8708 -4.1034 4.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5168 -88.7754 -116.9138 -3.2715 7.6978 -4.4501

JOB |

Energies

Energy Value Units
SCF Done: -841.451941272 Eh
Zero-point correction 0.236176 Eh
Thermal correction to Energy 0.250630 Eh
Thermal correction to Enthalpy 0.251574 Eh
Thermal correction to Gibbs Free Energy 0.195693 Eh
Sum of electronic and zero-point Energies -841.215765 Eh
Sum of electronic and thermal Energies -841.201311 Eh
Sum of electronic and thermal Enthalpies -841.200367 Eh
Sum of electronic and thermal Free Energies -841.256248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9734 -0.9847 -4.0979 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7288 -89.0515 -117.1153 -3.8597 -7.2813 3.6451

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