GENERAL INFO

Title: 000107435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 1
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: -481.285472898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 -3.5560 -0.9873 3.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5190 -70.8682 -67.9303 4.7717 -0.7102 -0.5994

JOB |

Energies

Energy Value Units
SCF Done: -481.285500493 Eh
Zero-point correction 0.225178 Eh
Thermal correction to Energy 0.236788 Eh
Thermal correction to Enthalpy 0.237732 Eh
Thermal correction to Gibbs Free Energy 0.185989 Eh
Sum of electronic and zero-point Energies -481.060323 Eh
Sum of electronic and thermal Energies -481.048713 Eh
Sum of electronic and thermal Enthalpies -481.047768 Eh
Sum of electronic and thermal Free Energies -481.099512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2404 -3.6794 0.4680 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3963 -71.5778 -67.8153 -4.5729 -1.2043 -0.1066

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