GENERAL INFO

Title: 000006270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -478.914551631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1322 2.9965 0.0089 5.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1035 -62.4300 -69.3327 -6.3964 -0.0011 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -478.914549622 Eh
Zero-point correction 0.179732 Eh
Thermal correction to Energy 0.190621 Eh
Thermal correction to Enthalpy 0.191565 Eh
Thermal correction to Gibbs Free Energy 0.143034 Eh
Sum of electronic and zero-point Energies -478.734818 Eh
Sum of electronic and thermal Energies -478.723929 Eh
Sum of electronic and thermal Enthalpies -478.722984 Eh
Sum of electronic and thermal Free Energies -478.771516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1111 -3.0323 0.0011 5.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3390 -62.7214 -69.3327 6.2728 -0.0033 0.0094

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