GENERAL INFO

Title: 000188781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.917112632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9713 -3.7343 0.0012 4.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1544 -55.6960 -68.9530 -8.2056 0.0045 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -478.917113378 Eh
Zero-point correction 0.179839 Eh
Thermal correction to Energy 0.190421 Eh
Thermal correction to Enthalpy 0.191365 Eh
Thermal correction to Gibbs Free Energy 0.143926 Eh
Sum of electronic and zero-point Energies -478.737275 Eh
Sum of electronic and thermal Energies -478.726693 Eh
Sum of electronic and thermal Enthalpies -478.725748 Eh
Sum of electronic and thermal Free Energies -478.773187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9774 -3.7295 -0.0012 4.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2704 -56.2073 -68.9530 8.4514 0.0047 0.0005

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