GENERAL INFO

Title: 000025788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17370
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: -632.336540826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8204 -0.9318 -0.1643 3.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0027 -71.3526 -92.6221 2.0549 -0.1476 -0.8449

JOB |

Energies

Energy Value Units
SCF Done: -632.336541646 Eh
Zero-point correction 0.224613 Eh
Thermal correction to Energy 0.238644 Eh
Thermal correction to Enthalpy 0.239588 Eh
Thermal correction to Gibbs Free Energy 0.182560 Eh
Sum of electronic and zero-point Energies -632.111929 Eh
Sum of electronic and thermal Energies -632.097898 Eh
Sum of electronic and thermal Enthalpies -632.096954 Eh
Sum of electronic and thermal Free Energies -632.153982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8188 0.9372 -0.1705 3.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1861 -71.3559 -92.6257 2.0836 0.1249 0.7906

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