GENERAL INFO

Title: 000285971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O
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: -925.500627618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4794 -0.2420 0.2609 1.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6599 -127.5464 -133.2165 -0.0580 2.8435 0.4880

JOB |

Energies

Energy Value Units
SCF Done: -925.500525808 Eh
Zero-point correction 0.370766 Eh
Thermal correction to Energy 0.391788 Eh
Thermal correction to Enthalpy 0.392732 Eh
Thermal correction to Gibbs Free Energy 0.322059 Eh
Sum of electronic and zero-point Energies -925.129760 Eh
Sum of electronic and thermal Energies -925.108738 Eh
Sum of electronic and thermal Enthalpies -925.107793 Eh
Sum of electronic and thermal Free Energies -925.178467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7251 -1.3268 -0.1679 1.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2927 -127.3565 -132.8058 -0.2392 1.5348 -2.7369

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