GENERAL INFO

Title: 000135938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.043961561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5811 -2.7711 -0.2814 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9393 -80.2565 -69.2758 -5.6318 2.4288 -1.2134

JOB |

Energies

Energy Value Units
SCF Done: -554.043953200 Eh
Zero-point correction 0.184420 Eh
Thermal correction to Energy 0.196042 Eh
Thermal correction to Enthalpy 0.196986 Eh
Thermal correction to Gibbs Free Energy 0.146384 Eh
Sum of electronic and zero-point Energies -553.859534 Eh
Sum of electronic and thermal Energies -553.847911 Eh
Sum of electronic and thermal Enthalpies -553.846967 Eh
Sum of electronic and thermal Free Energies -553.897569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7765 2.3059 1.3358 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5909 -78.5957 -72.0204 3.4466 -0.6906 -4.9034

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