GENERAL INFO

Title: 000008445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8701
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: -440.840300659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2327 -0.3238 -0.0142 1.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2891 -48.8796 -64.9427 3.6952 0.0892 0.4871

JOB |

Energies

Energy Value Units
SCF Done: -440.840301998 Eh
Zero-point correction 0.173802 Eh
Thermal correction to Energy 0.184220 Eh
Thermal correction to Enthalpy 0.185164 Eh
Thermal correction to Gibbs Free Energy 0.138279 Eh
Sum of electronic and zero-point Energies -440.666500 Eh
Sum of electronic and thermal Energies -440.656082 Eh
Sum of electronic and thermal Enthalpies -440.655138 Eh
Sum of electronic and thermal Free Energies -440.702023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 0.3235 -0.0042 1.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3830 -48.8526 -64.9575 3.6909 0.0074 -0.0171

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