GENERAL INFO

Title: 000097677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62528
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: -478.868616561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8221 0.8160 0.7715 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3503 -60.5675 -69.3359 3.8172 9.9670 -3.1240

JOB |

Energies

Energy Value Units
SCF Done: -478.868610189 Eh
Zero-point correction 0.179465 Eh
Thermal correction to Energy 0.189943 Eh
Thermal correction to Enthalpy 0.190887 Eh
Thermal correction to Gibbs Free Energy 0.141971 Eh
Sum of electronic and zero-point Energies -478.689146 Eh
Sum of electronic and thermal Energies -478.678667 Eh
Sum of electronic and thermal Enthalpies -478.677723 Eh
Sum of electronic and thermal Free Energies -478.726639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7620 -0.3644 -1.1592 2.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7156 -60.0190 -70.7330 1.6921 -10.0226 2.0817

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