GENERAL INFO

Title: 000055575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -881.511500773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7858 -2.3289 -0.9337 4.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2589 -108.8176 -131.3840 -12.4218 -0.9462 -2.5123

JOB |

Energies

Energy Value Units
SCF Done: -881.511503020 Eh
Zero-point correction 0.258898 Eh
Thermal correction to Energy 0.273965 Eh
Thermal correction to Enthalpy 0.274909 Eh
Thermal correction to Gibbs Free Energy 0.217078 Eh
Sum of electronic and zero-point Energies -881.252605 Eh
Sum of electronic and thermal Energies -881.237538 Eh
Sum of electronic and thermal Enthalpies -881.236594 Eh
Sum of electronic and thermal Free Energies -881.294425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7722 -2.3657 -0.8957 4.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0235 -109.1359 -131.3481 -12.6019 -0.9362 -2.5563

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