GENERAL INFO

Title: 000022639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18989
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: -440.843456231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7150 -0.8371 -0.0062 1.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9823 -57.7764 -64.9779 4.8507 -0.3555 -0.1743

JOB |

Energies

Energy Value Units
SCF Done: -440.843459918 Eh
Zero-point correction 0.173348 Eh
Thermal correction to Energy 0.183721 Eh
Thermal correction to Enthalpy 0.184665 Eh
Thermal correction to Gibbs Free Energy 0.138464 Eh
Sum of electronic and zero-point Energies -440.670112 Eh
Sum of electronic and thermal Energies -440.659739 Eh
Sum of electronic and thermal Enthalpies -440.658795 Eh
Sum of electronic and thermal Free Energies -440.704996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7354 0.7929 0.0369 1.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4821 -57.4729 -64.9847 -5.2059 0.1407 0.0074

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