GENERAL INFO

Title: 000150742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99754
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: -881.507470859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.4160 0.0000 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7308 -128.0984 -131.2055 -0.0006 2.8471 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -881.507468592 Eh
Zero-point correction 0.258773 Eh
Thermal correction to Energy 0.273872 Eh
Thermal correction to Enthalpy 0.274816 Eh
Thermal correction to Gibbs Free Energy 0.216878 Eh
Sum of electronic and zero-point Energies -881.248695 Eh
Sum of electronic and thermal Energies -881.233597 Eh
Sum of electronic and thermal Enthalpies -881.232653 Eh
Sum of electronic and thermal Free Energies -881.290590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4160 0.0001 4.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6950 -128.2006 -131.2414 0.0001 -2.6337 0.0001

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