GENERAL INFO

Title: 000264801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.281454537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3486 -2.2377 0.2258 6.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0527 -66.2106 -67.2903 -9.4668 0.1359 2.0379

JOB |

Energies

Energy Value Units
SCF Done: -481.281503086 Eh
Zero-point correction 0.224103 Eh
Thermal correction to Energy 0.236304 Eh
Thermal correction to Enthalpy 0.237248 Eh
Thermal correction to Gibbs Free Energy 0.183829 Eh
Sum of electronic and zero-point Energies -481.057400 Eh
Sum of electronic and thermal Energies -481.045199 Eh
Sum of electronic and thermal Enthalpies -481.044255 Eh
Sum of electronic and thermal Free Energies -481.097674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4297 -2.0020 0.0866 6.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1105 -64.2998 -67.6891 -8.0481 0.3914 0.0282

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