GENERAL INFO

Title: 000151904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1040.11186280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5843 2.5245 1.5889 5.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8145 -137.7505 -144.5985 -14.7582 6.3316 1.5792

JOB |

Energies

Energy Value Units
SCF Done: -1040.11183242 Eh
Zero-point correction 0.418582 Eh
Thermal correction to Energy 0.441544 Eh
Thermal correction to Enthalpy 0.442488 Eh
Thermal correction to Gibbs Free Energy 0.365161 Eh
Sum of electronic and zero-point Energies -1039.693250 Eh
Sum of electronic and thermal Energies -1039.670288 Eh
Sum of electronic and thermal Enthalpies -1039.669344 Eh
Sum of electronic and thermal Free Energies -1039.746672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6233 2.5148 1.4883 5.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6823 -137.7279 -144.4489 -14.9926 6.0523 1.4056

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