GENERAL INFO

Title: 000234430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O2
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: -1041.09472845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3203 3.1270 0.4367 3.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7212 -154.0298 -141.4144 -3.3270 4.7916 -4.4156

JOB |

Energies

Energy Value Units
SCF Done: -1041.09477363 Eh
Zero-point correction 0.425098 Eh
Thermal correction to Energy 0.449726 Eh
Thermal correction to Enthalpy 0.450670 Eh
Thermal correction to Gibbs Free Energy 0.369103 Eh
Sum of electronic and zero-point Energies -1040.669676 Eh
Sum of electronic and thermal Energies -1040.645048 Eh
Sum of electronic and thermal Enthalpies -1040.644103 Eh
Sum of electronic and thermal Free Energies -1040.725671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 3.1221 -0.3037 3.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5913 -153.4918 -142.6764 3.8475 4.3441 4.1678

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