GENERAL INFO

Title: 000057007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 2
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: -968.573021995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0757 -0.3339 0.8285 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1228 -140.9630 -136.6331 -14.0383 -12.4342 -3.0711

JOB |

Energies

Energy Value Units
SCF Done: -968.573021592 Eh
Zero-point correction 0.484784 Eh
Thermal correction to Energy 0.507494 Eh
Thermal correction to Enthalpy 0.508438 Eh
Thermal correction to Gibbs Free Energy 0.434355 Eh
Sum of electronic and zero-point Energies -968.088237 Eh
Sum of electronic and thermal Energies -968.065528 Eh
Sum of electronic and thermal Enthalpies -968.064584 Eh
Sum of electronic and thermal Free Energies -968.138667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0800 -0.3143 -0.8196 3.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6838 -141.1734 -136.7242 14.1137 -12.7310 3.2636

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