GENERAL INFO

Title: 000264869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O2
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: -962.582226372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -2.6968 -2.1509 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1134 -139.2937 -128.5164 5.6664 -5.1895 7.3848

JOB |

Energies

Energy Value Units
SCF Done: -962.582262582 Eh
Zero-point correction 0.371575 Eh
Thermal correction to Energy 0.392272 Eh
Thermal correction to Enthalpy 0.393216 Eh
Thermal correction to Gibbs Free Energy 0.318524 Eh
Sum of electronic and zero-point Energies -962.210688 Eh
Sum of electronic and thermal Energies -962.189990 Eh
Sum of electronic and thermal Enthalpies -962.189046 Eh
Sum of electronic and thermal Free Energies -962.263738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 3.4396 -0.0452 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7443 -127.8284 -140.7719 -0.5742 7.4024 6.2388

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