GENERAL INFO

Title: 000007613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4255
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: -515.966036088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1755 1.4110 0.0017 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9297 -52.5335 -70.2963 -3.0753 0.0051 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -515.966035800 Eh
Zero-point correction 0.178039 Eh
Thermal correction to Energy 0.189322 Eh
Thermal correction to Enthalpy 0.190266 Eh
Thermal correction to Gibbs Free Energy 0.141563 Eh
Sum of electronic and zero-point Energies -515.787997 Eh
Sum of electronic and thermal Energies -515.776714 Eh
Sum of electronic and thermal Enthalpies -515.775770 Eh
Sum of electronic and thermal Free Energies -515.824473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1742 -1.4121 -0.0017 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9361 -52.7001 -70.2963 3.1498 -0.0052 -0.0070

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