GENERAL INFO

Title: 000264412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.324854137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 1.0977 2.8688 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8236 -131.6561 -132.0237 2.9018 -2.9456 -0.2886

JOB |

Energies

Energy Value Units
SCF Done: -924.324849330 Eh
Zero-point correction 0.349138 Eh
Thermal correction to Energy 0.369849 Eh
Thermal correction to Enthalpy 0.370793 Eh
Thermal correction to Gibbs Free Energy 0.296049 Eh
Sum of electronic and zero-point Energies -923.975712 Eh
Sum of electronic and thermal Energies -923.955001 Eh
Sum of electronic and thermal Enthalpies -923.954056 Eh
Sum of electronic and thermal Free Energies -924.028801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9750 -0.4329 2.8928 3.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4149 -128.1405 -131.7169 -6.2140 2.5379 -2.4440

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