GENERAL INFO

Title: 000127617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66523
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: -767.214330474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 -2.8266 -0.0086 3.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8518 -103.0137 -114.4459 13.4869 -0.1343 0.8833

JOB |

Energies

Energy Value Units
SCF Done: -767.214328239 Eh
Zero-point correction 0.239495 Eh
Thermal correction to Energy 0.252812 Eh
Thermal correction to Enthalpy 0.253756 Eh
Thermal correction to Gibbs Free Energy 0.199860 Eh
Sum of electronic and zero-point Energies -766.974833 Eh
Sum of electronic and thermal Energies -766.961516 Eh
Sum of electronic and thermal Enthalpies -766.960572 Eh
Sum of electronic and thermal Free Energies -767.014469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8468 2.8099 -0.0174 3.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9247 -102.5860 -114.4568 -13.3107 0.1321 0.9297

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