GENERAL INFO

Title: 000075252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -555.015180841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9660 -0.5228 -0.0034 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2815 -63.5075 -83.1648 -2.9724 0.0012 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -555.015188318 Eh
Zero-point correction 0.192981 Eh
Thermal correction to Energy 0.204229 Eh
Thermal correction to Enthalpy 0.205173 Eh
Thermal correction to Gibbs Free Energy 0.156407 Eh
Sum of electronic and zero-point Energies -554.822207 Eh
Sum of electronic and thermal Energies -554.810960 Eh
Sum of electronic and thermal Enthalpies -554.810015 Eh
Sum of electronic and thermal Free Energies -554.858782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9690 0.5113 -0.0034 2.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7853 -63.4885 -83.1649 -3.0828 -0.0007 -0.0141

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