GENERAL INFO

Title: 000282439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191259
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: -924.337349762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7452 -1.6312 0.0034 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4044 -112.1305 -141.9396 -7.0446 0.7062 -0.7121

JOB |

Energies

Energy Value Units
SCF Done: -924.337435372 Eh
Zero-point correction 0.352033 Eh
Thermal correction to Energy 0.371584 Eh
Thermal correction to Enthalpy 0.372528 Eh
Thermal correction to Gibbs Free Energy 0.304876 Eh
Sum of electronic and zero-point Energies -923.985402 Eh
Sum of electronic and thermal Energies -923.965852 Eh
Sum of electronic and thermal Enthalpies -923.964907 Eh
Sum of electronic and thermal Free Energies -924.032559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8588 -1.5744 0.0151 1.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4849 -113.2299 -141.9595 7.5572 0.2058 0.3270

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