GENERAL INFO

Title: 000198396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -655.969786809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1959 0.3692 -0.0067 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7504 -88.2193 -87.7340 -0.9528 0.0073 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -655.969787069 Eh
Zero-point correction 0.295048 Eh
Thermal correction to Energy 0.309503 Eh
Thermal correction to Enthalpy 0.310447 Eh
Thermal correction to Gibbs Free Energy 0.253607 Eh
Sum of electronic and zero-point Energies -655.674739 Eh
Sum of electronic and thermal Energies -655.660284 Eh
Sum of electronic and thermal Enthalpies -655.659340 Eh
Sum of electronic and thermal Free Energies -655.716180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1957 -0.3711 -0.0002 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7949 -88.2602 -87.7340 1.1774 -0.0012 0.0003

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