GENERAL INFO

Title: 000271979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O3
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: -846.194506801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2118 -1.0600 3.3486 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7646 -104.2721 -111.6593 -5.1282 -5.8857 -2.4063

JOB |

Energies

Energy Value Units
SCF Done: -846.194504839 Eh
Zero-point correction 0.318985 Eh
Thermal correction to Energy 0.340072 Eh
Thermal correction to Enthalpy 0.341016 Eh
Thermal correction to Gibbs Free Energy 0.265536 Eh
Sum of electronic and zero-point Energies -845.875519 Eh
Sum of electronic and thermal Energies -845.854433 Eh
Sum of electronic and thermal Enthalpies -845.853489 Eh
Sum of electronic and thermal Free Energies -845.928968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1822 -1.0825 3.3522 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2806 -104.0854 -111.8461 -4.9805 -6.2744 -2.0775

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