GENERAL INFO

Title: 000183742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 1
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: -969.534742208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3823 1.0204 0.8519 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1329 -146.8848 -143.5952 1.7464 -1.0632 6.7010

JOB |

Energies

Energy Value Units
SCF Done: -969.534685803 Eh
Zero-point correction 0.487031 Eh
Thermal correction to Energy 0.512205 Eh
Thermal correction to Enthalpy 0.513149 Eh
Thermal correction to Gibbs Free Energy 0.429111 Eh
Sum of electronic and zero-point Energies -969.047655 Eh
Sum of electronic and thermal Energies -969.022481 Eh
Sum of electronic and thermal Enthalpies -969.021536 Eh
Sum of electronic and thermal Free Energies -969.105574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3693 -1.1525 0.6708 1.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9801 -144.6623 -145.9407 1.0958 1.0668 -6.8508

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