GENERAL INFO

Title: 000175848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106924
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: -478.828550605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 -3.7933 0.1021 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3403 -68.8239 -66.5874 -2.3335 1.8990 -0.8118

JOB |

Energies

Energy Value Units
SCF Done: -478.828552872 Eh
Zero-point correction 0.177498 Eh
Thermal correction to Energy 0.188488 Eh
Thermal correction to Enthalpy 0.189432 Eh
Thermal correction to Gibbs Free Energy 0.140940 Eh
Sum of electronic and zero-point Energies -478.651055 Eh
Sum of electronic and thermal Energies -478.640065 Eh
Sum of electronic and thermal Enthalpies -478.639121 Eh
Sum of electronic and thermal Free Energies -478.687613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6930 3.5730 0.3220 3.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8976 -67.5321 -66.9104 3.5508 -1.2056 -1.4204

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