GENERAL INFO

Title: 000016187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 2
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: -1043.34036892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.7946 1.3087 1.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2538 -148.7336 -145.4070 18.9059 -6.5003 1.9340

JOB |

Energies

Energy Value Units
SCF Done: -1043.34039579 Eh
Zero-point correction 0.469933 Eh
Thermal correction to Energy 0.494569 Eh
Thermal correction to Enthalpy 0.495513 Eh
Thermal correction to Gibbs Free Energy 0.417709 Eh
Sum of electronic and zero-point Energies -1042.870463 Eh
Sum of electronic and thermal Energies -1042.845827 Eh
Sum of electronic and thermal Enthalpies -1042.844883 Eh
Sum of electronic and thermal Free Energies -1042.922687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0375 -0.7823 -1.3154 1.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7364 -147.3386 -145.5260 -17.7410 -6.4966 -1.7825

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