GENERAL INFO

Title: 000135223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69115
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: -1042.48597731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2001 2.1069 2.9077 5.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8350 -150.7656 -144.5831 3.8289 9.8086 -6.0458

JOB |

Energies

Energy Value Units
SCF Done: -1042.48596600 Eh
Zero-point correction 0.465741 Eh
Thermal correction to Energy 0.489016 Eh
Thermal correction to Enthalpy 0.489960 Eh
Thermal correction to Gibbs Free Energy 0.414523 Eh
Sum of electronic and zero-point Energies -1042.020225 Eh
Sum of electronic and thermal Energies -1041.996950 Eh
Sum of electronic and thermal Enthalpies -1041.996006 Eh
Sum of electronic and thermal Free Energies -1042.071443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1776 2.3452 2.7559 5.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4551 -151.3757 -143.8194 4.2563 9.4199 -5.4765

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