GENERAL INFO

Title: 000047782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -767.351301517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 -1.6827 0.0002 1.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5242 -92.8059 -118.3457 -11.3173 0.0013 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -767.351299343 Eh
Zero-point correction 0.240998 Eh
Thermal correction to Energy 0.254649 Eh
Thermal correction to Enthalpy 0.255593 Eh
Thermal correction to Gibbs Free Energy 0.200925 Eh
Sum of electronic and zero-point Energies -767.110302 Eh
Sum of electronic and thermal Energies -767.096650 Eh
Sum of electronic and thermal Enthalpies -767.095706 Eh
Sum of electronic and thermal Free Energies -767.150374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 1.6816 0.0002 1.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4642 -92.9144 -118.3458 -11.2028 -0.0013 -0.0004

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