GENERAL INFO

Title: 000264870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167096
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: -889.863491536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8902 2.0842 -1.7395 2.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3507 -126.5710 -137.3841 -3.6181 3.0430 7.3620

JOB |

Energies

Energy Value Units
SCF Done: -889.863506384 Eh
Zero-point correction 0.405918 Eh
Thermal correction to Energy 0.429351 Eh
Thermal correction to Enthalpy 0.430295 Eh
Thermal correction to Gibbs Free Energy 0.349783 Eh
Sum of electronic and zero-point Energies -889.457589 Eh
Sum of electronic and thermal Energies -889.434156 Eh
Sum of electronic and thermal Enthalpies -889.433212 Eh
Sum of electronic and thermal Free Energies -889.513723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8347 -2.0444 1.8124 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5212 -125.6091 -138.1663 3.7405 -3.2031 6.8390

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