GENERAL INFO

Title: 000097039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62054
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: -767.342627740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 0.0688 0.1828 1.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7422 -92.8063 -116.3129 5.5463 2.9354 0.4094

JOB |

Energies

Energy Value Units
SCF Done: -767.342652809 Eh
Zero-point correction 0.241048 Eh
Thermal correction to Energy 0.254533 Eh
Thermal correction to Enthalpy 0.255477 Eh
Thermal correction to Gibbs Free Energy 0.201450 Eh
Sum of electronic and zero-point Energies -767.101605 Eh
Sum of electronic and thermal Energies -767.088120 Eh
Sum of electronic and thermal Enthalpies -767.087176 Eh
Sum of electronic and thermal Free Energies -767.141203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2606 -0.1139 -0.1830 1.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0436 -92.4401 -116.3185 -5.1977 -2.8770 0.2780

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