GENERAL INFO

Title: 000061260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44942
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: -401.598905945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8932 -1.4155 -0.0072 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1081 -50.8595 -56.1075 7.6962 0.0285 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -401.598910992 Eh
Zero-point correction 0.146049 Eh
Thermal correction to Energy 0.154856 Eh
Thermal correction to Enthalpy 0.155800 Eh
Thermal correction to Gibbs Free Energy 0.110985 Eh
Sum of electronic and zero-point Energies -401.452862 Eh
Sum of electronic and thermal Energies -401.444055 Eh
Sum of electronic and thermal Enthalpies -401.443111 Eh
Sum of electronic and thermal Free Energies -401.487926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8707 -1.4453 -0.0035 2.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4367 -51.1420 -56.1075 7.5250 0.0182 0.0113

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