GENERAL INFO

Title: 000021387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14372
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: -690.053713880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0091 -0.8275 0.0000 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5456 -78.5241 -105.0261 0.5689 -0.1000 -0.2632

JOB |

Energies

Energy Value Units
SCF Done: -690.053786101 Eh
Zero-point correction 0.207442 Eh
Thermal correction to Energy 0.219032 Eh
Thermal correction to Enthalpy 0.219976 Eh
Thermal correction to Gibbs Free Energy 0.170440 Eh
Sum of electronic and zero-point Energies -689.846344 Eh
Sum of electronic and thermal Energies -689.834754 Eh
Sum of electronic and thermal Enthalpies -689.833810 Eh
Sum of electronic and thermal Free Energies -689.883346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 -0.8571 -0.0012 1.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4050 -78.6045 -105.0308 -0.9676 -0.0022 0.0040

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