GENERAL INFO

Title: 000066031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.664419972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5383 -0.8179 -3.0740 4.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2046 -57.8967 -68.6972 -10.0605 12.5696 1.9481

JOB |

Energies

Energy Value Units
SCF Done: -477.664437695 Eh
Zero-point correction 0.156090 Eh
Thermal correction to Energy 0.165556 Eh
Thermal correction to Enthalpy 0.166500 Eh
Thermal correction to Gibbs Free Energy 0.121083 Eh
Sum of electronic and zero-point Energies -477.508348 Eh
Sum of electronic and thermal Energies -477.498882 Eh
Sum of electronic and thermal Enthalpies -477.497938 Eh
Sum of electronic and thermal Free Energies -477.543354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4808 -0.9579 -3.0991 4.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7568 -58.2553 -69.8121 -9.0999 13.7435 1.6045

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