GENERAL INFO

Title: 000019487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.102437604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9078 -0.2708 -0.5853 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1675 -116.6309 -149.1882 2.7243 -0.1518 -3.9914

JOB |

Energies

Energy Value Units
SCF Done: -997.102420739 Eh
Zero-point correction 0.312556 Eh
Thermal correction to Energy 0.331019 Eh
Thermal correction to Enthalpy 0.331963 Eh
Thermal correction to Gibbs Free Energy 0.266470 Eh
Sum of electronic and zero-point Energies -996.789865 Eh
Sum of electronic and thermal Energies -996.771401 Eh
Sum of electronic and thermal Enthalpies -996.770457 Eh
Sum of electronic and thermal Free Energies -996.835950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9045 -0.2891 -0.5872 2.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0045 -116.5333 -149.2581 2.5369 -0.0545 -3.7407

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