GENERAL INFO

Title: 000017652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11568
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: -515.964486365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5048 0.4667 -0.0013 0.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0376 -54.0432 -70.2512 -3.8054 -0.0012 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -515.964502048 Eh
Zero-point correction 0.177878 Eh
Thermal correction to Energy 0.189243 Eh
Thermal correction to Enthalpy 0.190187 Eh
Thermal correction to Gibbs Free Energy 0.141375 Eh
Sum of electronic and zero-point Energies -515.786624 Eh
Sum of electronic and thermal Energies -515.775259 Eh
Sum of electronic and thermal Enthalpies -515.774315 Eh
Sum of electronic and thermal Free Energies -515.823127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4935 0.4786 -0.0013 0.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8418 -54.1927 -70.2513 -3.7062 -0.0009 -0.0055

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