GENERAL INFO

Title: 000081837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.964486969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.1628 -0.0002 7.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1467 -71.4410 -67.6135 0.0001 -0.0021 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -515.964486969 Eh
Zero-point correction 0.174784 Eh
Thermal correction to Energy 0.186970 Eh
Thermal correction to Enthalpy 0.187914 Eh
Thermal correction to Gibbs Free Energy 0.134850 Eh
Sum of electronic and zero-point Energies -515.789703 Eh
Sum of electronic and thermal Energies -515.777517 Eh
Sum of electronic and thermal Enthalpies -515.776573 Eh
Sum of electronic and thermal Free Energies -515.829637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.1628 -0.0002 7.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1467 -72.3005 -67.6135 0.0001 -0.0021 0.0015

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