GENERAL INFO

Title: 000200149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1042.51385975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0469 -0.0946 -1.4135 3.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1440 -130.2604 -146.9755 8.3355 -17.7216 2.0779

JOB |

Energies

Energy Value Units
SCF Done: -1042.51386130 Eh
Zero-point correction 0.465938 Eh
Thermal correction to Energy 0.489379 Eh
Thermal correction to Enthalpy 0.490323 Eh
Thermal correction to Gibbs Free Energy 0.414907 Eh
Sum of electronic and zero-point Energies -1042.047923 Eh
Sum of electronic and thermal Energies -1042.024482 Eh
Sum of electronic and thermal Enthalpies -1042.023538 Eh
Sum of electronic and thermal Free Energies -1042.098955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0557 0.0887 -1.3945 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1666 -130.4555 -147.0593 9.1053 17.9418 -2.5728

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