GENERAL INFO

Title: 000152170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 1
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: -690.032474243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6008 4.2032 -0.0007 4.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6035 -99.7110 -102.1455 -5.4135 -0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -690.032471373 Eh
Zero-point correction 0.206245 Eh
Thermal correction to Energy 0.218399 Eh
Thermal correction to Enthalpy 0.219344 Eh
Thermal correction to Gibbs Free Energy 0.168308 Eh
Sum of electronic and zero-point Energies -689.826226 Eh
Sum of electronic and thermal Energies -689.814072 Eh
Sum of electronic and thermal Enthalpies -689.813128 Eh
Sum of electronic and thermal Free Energies -689.864164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7796 -4.1308 0.0007 4.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2849 -99.1909 -102.1454 6.5427 0.0005 -0.0001

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