GENERAL INFO

Title: 000256738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O2
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: -1042.19046111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 -1.0775 -0.5361 1.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3144 -146.7901 -149.0476 -11.2267 10.0242 -0.9672

JOB |

Energies

Energy Value Units
SCF Done: -1042.19044341 Eh
Zero-point correction 0.447966 Eh
Thermal correction to Energy 0.471916 Eh
Thermal correction to Enthalpy 0.472860 Eh
Thermal correction to Gibbs Free Energy 0.395114 Eh
Sum of electronic and zero-point Energies -1041.742477 Eh
Sum of electronic and thermal Energies -1041.718527 Eh
Sum of electronic and thermal Enthalpies -1041.717583 Eh
Sum of electronic and thermal Free Energies -1041.795330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6181 -0.8814 0.8020 1.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1448 -146.3635 -149.6196 13.6858 6.0539 -0.1340

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