GENERAL INFO

Title: 000282515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O3
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: -1121.03474347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0455 -3.0684 4.2984 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7824 -157.6763 -165.7778 8.2767 -12.7942 10.8429

JOB |

Energies

Energy Value Units
SCF Done: -1121.03476004 Eh
Zero-point correction 0.522154 Eh
Thermal correction to Energy 0.547473 Eh
Thermal correction to Enthalpy 0.548417 Eh
Thermal correction to Gibbs Free Energy 0.467118 Eh
Sum of electronic and zero-point Energies -1120.512606 Eh
Sum of electronic and thermal Energies -1120.487287 Eh
Sum of electronic and thermal Enthalpies -1120.486343 Eh
Sum of electronic and thermal Free Energies -1120.567642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9701 3.8012 3.7473 6.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2179 -161.5747 -162.3015 11.3492 11.1541 -11.7892

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