GENERAL INFO

Title: 000179782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -847.430254764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9624 0.3226 -0.7657 1.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4352 -97.6663 -117.6743 -4.0940 2.1759 -2.1886

JOB |

Energies

Energy Value Units
SCF Done: -847.430240908 Eh
Zero-point correction 0.342738 Eh
Thermal correction to Energy 0.363011 Eh
Thermal correction to Enthalpy 0.363956 Eh
Thermal correction to Gibbs Free Energy 0.294422 Eh
Sum of electronic and zero-point Energies -847.087503 Eh
Sum of electronic and thermal Energies -847.067230 Eh
Sum of electronic and thermal Enthalpies -847.066285 Eh
Sum of electronic and thermal Free Energies -847.135819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9531 0.4042 0.7385 1.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3461 -97.3915 -117.6417 4.3322 2.0939 0.1819

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