GENERAL INFO

Title: 000038041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25153
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: -1042.51381954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6446 -1.1043 1.5143 1.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9506 -137.1181 -146.2059 -15.9493 1.0767 5.5732

JOB |

Energies

Energy Value Units
SCF Done: -1042.51380733 Eh
Zero-point correction 0.461882 Eh
Thermal correction to Energy 0.487448 Eh
Thermal correction to Enthalpy 0.488392 Eh
Thermal correction to Gibbs Free Energy 0.406210 Eh
Sum of electronic and zero-point Energies -1042.051925 Eh
Sum of electronic and thermal Energies -1042.026360 Eh
Sum of electronic and thermal Enthalpies -1042.025416 Eh
Sum of electronic and thermal Free Energies -1042.107598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 1.0815 1.5277 1.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9398 -137.1004 -146.3549 -16.0428 -1.4642 -5.3574

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