GENERAL INFO

Title: 000014581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -632.302945468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 2.1912 -0.5413 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4945 -79.2689 -93.3316 -5.0929 5.5006 0.5954

JOB |

Energies

Energy Value Units
SCF Done: -632.302942996 Eh
Zero-point correction 0.225982 Eh
Thermal correction to Energy 0.239077 Eh
Thermal correction to Enthalpy 0.240021 Eh
Thermal correction to Gibbs Free Energy 0.185567 Eh
Sum of electronic and zero-point Energies -632.076961 Eh
Sum of electronic and thermal Energies -632.063866 Eh
Sum of electronic and thermal Enthalpies -632.062922 Eh
Sum of electronic and thermal Free Energies -632.117376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3202 2.1889 0.5335 2.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6335 -79.2783 -93.5248 4.8008 5.1342 -0.6301

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