GENERAL INFO

Title: 000231249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14O2
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: -995.876679148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 -6.4052 0.3376 6.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6617 -149.3327 -119.3551 0.1569 -1.3958 1.5384

JOB |

Energies

Energy Value Units
SCF Done: -995.876686553 Eh
Zero-point correction 0.288869 Eh
Thermal correction to Energy 0.307219 Eh
Thermal correction to Enthalpy 0.308163 Eh
Thermal correction to Gibbs Free Energy 0.240115 Eh
Sum of electronic and zero-point Energies -995.587817 Eh
Sum of electronic and thermal Energies -995.569467 Eh
Sum of electronic and thermal Enthalpies -995.568523 Eh
Sum of electronic and thermal Free Energies -995.636572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 0.0734 -6.4137 6.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9223 -119.0137 -149.7236 0.9789 0.0090 0.2279

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