GENERAL INFO

Title: 000275167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O
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: -889.860956925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7567 -1.4641 -2.9972 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3735 -128.8748 -135.1793 -4.4714 -0.5131 -4.2250

JOB |

Energies

Energy Value Units
SCF Done: -889.860976004 Eh
Zero-point correction 0.405437 Eh
Thermal correction to Energy 0.429971 Eh
Thermal correction to Enthalpy 0.430915 Eh
Thermal correction to Gibbs Free Energy 0.350512 Eh
Sum of electronic and zero-point Energies -889.455539 Eh
Sum of electronic and thermal Energies -889.431005 Eh
Sum of electronic and thermal Enthalpies -889.430061 Eh
Sum of electronic and thermal Free Energies -889.510464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5443 2.7400 -1.9749 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6688 -134.0792 -130.8029 -2.4419 -1.4903 4.8928

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