GENERAL INFO

Title: 000090919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60363
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: -401.575558491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2887 1.3690 1.0195 4.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4224 -49.1176 -56.0294 -0.3821 -0.9875 2.1046

JOB |

Energies

Energy Value Units
SCF Done: -401.575557607 Eh
Zero-point correction 0.145807 Eh
Thermal correction to Energy 0.154279 Eh
Thermal correction to Enthalpy 0.155223 Eh
Thermal correction to Gibbs Free Energy 0.112296 Eh
Sum of electronic and zero-point Energies -401.429750 Eh
Sum of electronic and thermal Energies -401.421279 Eh
Sum of electronic and thermal Enthalpies -401.420335 Eh
Sum of electronic and thermal Free Energies -401.463262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2939 -1.6940 -0.0376 4.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8563 -49.3133 -55.6767 -0.7904 0.2666 2.7305

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