GENERAL INFO

Title: 000164086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100708
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: -841.534143327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2658 5.2492 -1.1329 5.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1138 -111.6876 -112.6008 0.5421 -5.9254 4.6896

JOB |

Energies

Energy Value Units
SCF Done: -841.534142653 Eh
Zero-point correction 0.236219 Eh
Thermal correction to Energy 0.251663 Eh
Thermal correction to Enthalpy 0.252607 Eh
Thermal correction to Gibbs Free Energy 0.192677 Eh
Sum of electronic and zero-point Energies -841.297923 Eh
Sum of electronic and thermal Energies -841.282480 Eh
Sum of electronic and thermal Enthalpies -841.281535 Eh
Sum of electronic and thermal Free Energies -841.341466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 -5.2618 -1.0861 5.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9882 -111.4495 -112.5575 -0.4323 5.6100 -4.6980

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