GENERAL INFO

Title: 000228889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O
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: -888.631552050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 0.5396 -2.4600 3.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1234 -131.3432 -126.5943 -1.4454 -1.3558 -3.5144

JOB |

Energies

Energy Value Units
SCF Done: -888.631521306 Eh
Zero-point correction 0.386113 Eh
Thermal correction to Energy 0.407826 Eh
Thermal correction to Enthalpy 0.408770 Eh
Thermal correction to Gibbs Free Energy 0.331887 Eh
Sum of electronic and zero-point Energies -888.245409 Eh
Sum of electronic and thermal Energies -888.223695 Eh
Sum of electronic and thermal Enthalpies -888.222751 Eh
Sum of electronic and thermal Free Energies -888.299634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2611 -0.7256 2.4548 3.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6510 -130.5284 -127.3945 2.0388 2.3665 -3.6269

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