GENERAL INFO

Title: 000102218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 3
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: -1118.64935591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3074 -4.7954 -2.8117 6.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5711 -158.5354 -161.0393 21.3216 15.3386 -4.3042

JOB |

Energies

Energy Value Units
SCF Done: -1118.64935623 Eh
Zero-point correction 0.474118 Eh
Thermal correction to Energy 0.501082 Eh
Thermal correction to Enthalpy 0.502027 Eh
Thermal correction to Gibbs Free Energy 0.412537 Eh
Sum of electronic and zero-point Energies -1118.175238 Eh
Sum of electronic and thermal Energies -1118.148274 Eh
Sum of electronic and thermal Enthalpies -1118.147330 Eh
Sum of electronic and thermal Free Energies -1118.236820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3371 5.5242 -0.4329 6.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4208 -161.7099 -157.0642 27.8931 -4.4110 2.9278

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