GENERAL INFO

Title: 000142936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76001
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: -516.005479178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5362 -0.7700 0.1005 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4366 -65.8065 -67.1999 -5.8410 -0.0570 0.1282

JOB |

Energies

Energy Value Units
SCF Done: -516.005489641 Eh
Zero-point correction 0.177017 Eh
Thermal correction to Energy 0.189074 Eh
Thermal correction to Enthalpy 0.190018 Eh
Thermal correction to Gibbs Free Energy 0.138148 Eh
Sum of electronic and zero-point Energies -515.828472 Eh
Sum of electronic and thermal Energies -515.816416 Eh
Sum of electronic and thermal Enthalpies -515.815472 Eh
Sum of electronic and thermal Free Energies -515.867342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4922 0.9082 0.0083 2.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4788 -66.3625 -67.1886 -4.6588 0.0045 -0.0221

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