GENERAL INFO

Title: 000019794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15297
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: -481.244176900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2771 -4.2064 1.0087 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8373 -71.1576 -67.5761 -15.1578 6.0651 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -481.244169955 Eh
Zero-point correction 0.222105 Eh
Thermal correction to Energy 0.235903 Eh
Thermal correction to Enthalpy 0.236847 Eh
Thermal correction to Gibbs Free Energy 0.178925 Eh
Sum of electronic and zero-point Energies -481.022065 Eh
Sum of electronic and thermal Energies -481.008267 Eh
Sum of electronic and thermal Enthalpies -481.007323 Eh
Sum of electronic and thermal Free Energies -481.065245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2173 -4.2241 1.0087 4.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8639 -71.6191 -67.6826 -15.8333 6.2329 0.2726

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