GENERAL INFO

Title: 000097042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -806.597219904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 1.0991 -0.0085 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8511 -106.0097 -124.4858 3.7153 -0.3366 0.1747

JOB |

Energies

Energy Value Units
SCF Done: -806.597221533 Eh
Zero-point correction 0.268043 Eh
Thermal correction to Energy 0.283670 Eh
Thermal correction to Enthalpy 0.284614 Eh
Thermal correction to Gibbs Free Energy 0.225220 Eh
Sum of electronic and zero-point Energies -806.329179 Eh
Sum of electronic and thermal Energies -806.313552 Eh
Sum of electronic and thermal Enthalpies -806.312608 Eh
Sum of electronic and thermal Free Energies -806.372002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2505 -1.1118 -0.0084 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9549 -105.7936 -124.4921 3.9185 0.0373 -0.0190

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