GENERAL INFO

Title: 000097475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63067
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: -998.268714911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 -2.1100 1.4989 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2654 -126.0659 -130.7619 -12.0218 -2.6901 -3.9747

JOB |

Energies

Energy Value Units
SCF Done: -998.268664462 Eh
Zero-point correction 0.333391 Eh
Thermal correction to Energy 0.353142 Eh
Thermal correction to Enthalpy 0.354087 Eh
Thermal correction to Gibbs Free Energy 0.284921 Eh
Sum of electronic and zero-point Energies -997.935273 Eh
Sum of electronic and thermal Energies -997.915522 Eh
Sum of electronic and thermal Enthalpies -997.914578 Eh
Sum of electronic and thermal Free Energies -997.983744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9858 -1.8304 1.7433 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8278 -130.3443 -129.7760 -10.7231 -0.2158 -5.2587

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