GENERAL INFO

Title: 000007637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4235
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: -632.309170399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 1.1151 -0.7600 2.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4601 -82.2398 -87.7977 11.4469 -1.3815 -4.1054

JOB |

Energies

Energy Value Units
SCF Done: -632.309175997 Eh
Zero-point correction 0.225693 Eh
Thermal correction to Energy 0.238931 Eh
Thermal correction to Enthalpy 0.239875 Eh
Thermal correction to Gibbs Free Energy 0.184315 Eh
Sum of electronic and zero-point Energies -632.083483 Eh
Sum of electronic and thermal Energies -632.070245 Eh
Sum of electronic and thermal Enthalpies -632.069301 Eh
Sum of electronic and thermal Free Energies -632.124861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3501 -1.3220 0.2179 2.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9205 -80.3354 -89.9746 9.5764 -6.2455 -1.7318

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