GENERAL INFO

Title: 000170219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -440.839646491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2663 -0.7315 0.0095 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2151 -46.5550 -64.9494 -0.2245 0.0344 -0.1633

JOB |

Energies

Energy Value Units
SCF Done: -440.839646082 Eh
Zero-point correction 0.173551 Eh
Thermal correction to Energy 0.184067 Eh
Thermal correction to Enthalpy 0.185012 Eh
Thermal correction to Gibbs Free Energy 0.137675 Eh
Sum of electronic and zero-point Energies -440.666095 Eh
Sum of electronic and thermal Energies -440.655579 Eh
Sum of electronic and thermal Enthalpies -440.654635 Eh
Sum of electronic and thermal Free Energies -440.701971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2614 -0.7399 -0.0018 1.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2982 -46.6489 -64.9510 -0.0733 -0.0134 -0.0095

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