GENERAL INFO

Title: 000246881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O
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: -893.385403004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3562 0.3571 -0.7668 1.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8708 -131.4306 -136.4621 5.0074 -3.4276 0.2759

JOB |

Energies

Energy Value Units
SCF Done: -893.385412326 Eh
Zero-point correction 0.480123 Eh
Thermal correction to Energy 0.501236 Eh
Thermal correction to Enthalpy 0.502180 Eh
Thermal correction to Gibbs Free Energy 0.433249 Eh
Sum of electronic and zero-point Energies -892.905289 Eh
Sum of electronic and thermal Energies -892.884177 Eh
Sum of electronic and thermal Enthalpies -892.883233 Eh
Sum of electronic and thermal Free Energies -892.952163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3574 -0.4029 -0.7411 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7488 -131.5327 -136.3427 5.2563 3.0486 -0.4916

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