GENERAL INFO

Title: 000232544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.068698486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7074 2.3270 -0.7179 4.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2489 -61.1135 -67.8875 -6.7751 -2.5462 -2.0363

JOB |

Energies

Energy Value Units
SCF Done: -480.068687539 Eh
Zero-point correction 0.202033 Eh
Thermal correction to Energy 0.213240 Eh
Thermal correction to Enthalpy 0.214184 Eh
Thermal correction to Gibbs Free Energy 0.163004 Eh
Sum of electronic and zero-point Energies -479.866655 Eh
Sum of electronic and thermal Energies -479.855447 Eh
Sum of electronic and thermal Enthalpies -479.854503 Eh
Sum of electronic and thermal Free Energies -479.905683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4868 -2.6642 0.6480 4.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4809 -62.2214 -68.0127 7.8380 2.6543 -1.5842

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