GENERAL INFO

Title: 000076248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47409
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: -481.249444243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7466 -1.8776 0.9794 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2764 -71.7542 -67.8206 4.3636 -7.8827 5.2833

JOB |

Energies

Energy Value Units
SCF Done: -481.249487172 Eh
Zero-point correction 0.220673 Eh
Thermal correction to Energy 0.234084 Eh
Thermal correction to Enthalpy 0.235028 Eh
Thermal correction to Gibbs Free Energy 0.180250 Eh
Sum of electronic and zero-point Energies -481.028814 Eh
Sum of electronic and thermal Energies -481.015404 Eh
Sum of electronic and thermal Enthalpies -481.014459 Eh
Sum of electronic and thermal Free Energies -481.069237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8298 1.6768 -1.0218 4.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4447 -70.8379 -69.6937 -3.3570 8.8686 5.9501

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