GENERAL INFO

Title: 000051077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 2
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: -998.299980927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0796 0.7185 -0.8593 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6000 -126.0856 -148.5111 -6.3891 4.0916 -6.9424

JOB |

Energies

Energy Value Units
SCF Done: -998.299982480 Eh
Zero-point correction 0.335742 Eh
Thermal correction to Energy 0.354488 Eh
Thermal correction to Enthalpy 0.355432 Eh
Thermal correction to Gibbs Free Energy 0.289344 Eh
Sum of electronic and zero-point Energies -997.964240 Eh
Sum of electronic and thermal Energies -997.945494 Eh
Sum of electronic and thermal Enthalpies -997.944550 Eh
Sum of electronic and thermal Free Energies -998.010639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0741 0.7217 0.8699 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5247 -126.1578 -148.3237 6.3961 3.9705 7.2835

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