GENERAL INFO

Title: 000232403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O2
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: -964.918729802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9794 -0.5703 1.2937 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5423 -127.4606 -138.9647 6.2618 -5.0764 5.0835

JOB |

Energies

Energy Value Units
SCF Done: -964.918640841 Eh
Zero-point correction 0.414702 Eh
Thermal correction to Energy 0.436453 Eh
Thermal correction to Enthalpy 0.437397 Eh
Thermal correction to Gibbs Free Energy 0.366535 Eh
Sum of electronic and zero-point Energies -964.503939 Eh
Sum of electronic and thermal Energies -964.482188 Eh
Sum of electronic and thermal Enthalpies -964.481244 Eh
Sum of electronic and thermal Free Energies -964.552106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0179 -0.3937 -1.3291 1.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8651 -126.3230 -139.7163 -5.6609 -6.2671 -3.2741

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