GENERAL INFO

Title: 000139531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74347
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: -632.290468461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 -3.9319 -0.8699 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6144 -90.1530 -91.8260 12.3316 -5.6811 -2.0847

JOB |

Energies

Energy Value Units
SCF Done: -632.290469796 Eh
Zero-point correction 0.225770 Eh
Thermal correction to Energy 0.238817 Eh
Thermal correction to Enthalpy 0.239762 Eh
Thermal correction to Gibbs Free Energy 0.185323 Eh
Sum of electronic and zero-point Energies -632.064700 Eh
Sum of electronic and thermal Energies -632.051652 Eh
Sum of electronic and thermal Enthalpies -632.050708 Eh
Sum of electronic and thermal Free Energies -632.105147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2467 -3.0231 2.6848 4.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0447 -91.1054 -93.2067 -13.2264 0.9520 0.8466

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