GENERAL INFO

Title: 000011952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.639299201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0588 2.5293 -0.9308 3.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3593 -54.9442 -62.9225 5.4567 -4.6893 -1.0240

JOB |

Energies

Energy Value Units
SCF Done: -439.639285044 Eh
Zero-point correction 0.151833 Eh
Thermal correction to Energy 0.161170 Eh
Thermal correction to Enthalpy 0.162114 Eh
Thermal correction to Gibbs Free Energy 0.117133 Eh
Sum of electronic and zero-point Energies -439.487452 Eh
Sum of electronic and thermal Energies -439.478115 Eh
Sum of electronic and thermal Enthalpies -439.477171 Eh
Sum of electronic and thermal Free Energies -439.522152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9754 -2.5417 1.0677 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3500 -55.5771 -63.1114 -4.9874 4.6091 -0.9436

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