GENERAL INFO

Title: 000225426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O
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: -891.064117400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0203 0.8016 1.2412 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5617 -134.9961 -130.7466 -2.3943 4.6397 -5.5201

JOB |

Energies

Energy Value Units
SCF Done: -891.064105731 Eh
Zero-point correction 0.434961 Eh
Thermal correction to Energy 0.456923 Eh
Thermal correction to Enthalpy 0.457867 Eh
Thermal correction to Gibbs Free Energy 0.380586 Eh
Sum of electronic and zero-point Energies -890.629145 Eh
Sum of electronic and thermal Energies -890.607183 Eh
Sum of electronic and thermal Enthalpies -890.606239 Eh
Sum of electronic and thermal Free Energies -890.683520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9508 -1.1605 1.0551 2.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9670 -137.3960 -128.4759 -1.8646 -4.5131 4.1015

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