GENERAL INFO

Title: 000098013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -923.100856422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5979 1.5954 -0.0237 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1438 -102.9371 -147.4435 -0.9323 0.1672 -0.6976

JOB |

Energies

Energy Value Units
SCF Done: -923.100855704 Eh
Zero-point correction 0.327050 Eh
Thermal correction to Energy 0.346833 Eh
Thermal correction to Enthalpy 0.347777 Eh
Thermal correction to Gibbs Free Energy 0.275203 Eh
Sum of electronic and zero-point Energies -922.773805 Eh
Sum of electronic and thermal Energies -922.754023 Eh
Sum of electronic and thermal Enthalpies -922.753079 Eh
Sum of electronic and thermal Free Energies -922.825653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5860 1.6000 -0.0005 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1395 -102.9866 -147.4549 0.8078 0.0648 0.0704

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