GENERAL INFO

Title: 000182320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -401.610488007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7031 -2.3243 -0.8083 5.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7300 -52.7163 -55.9393 -9.8220 -0.1490 -1.4768

JOB |

Energies

Energy Value Units
SCF Done: -401.610494538 Eh
Zero-point correction 0.147002 Eh
Thermal correction to Energy 0.155407 Eh
Thermal correction to Enthalpy 0.156351 Eh
Thermal correction to Gibbs Free Energy 0.113304 Eh
Sum of electronic and zero-point Energies -401.463493 Eh
Sum of electronic and thermal Energies -401.455088 Eh
Sum of electronic and thermal Enthalpies -401.454143 Eh
Sum of electronic and thermal Free Energies -401.497191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5505 2.7169 -0.2948 5.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5596 -54.3609 -55.4620 -10.0205 -1.6321 1.3847

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