GENERAL INFO

Title: 000148400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.450681085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8125 -0.8731 -0.0108 5.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2513 -96.0402 -94.7682 -5.0477 -2.7334 5.0083

JOB |

Energies

Energy Value Units
SCF Done: -745.450665436 Eh
Zero-point correction 0.234132 Eh
Thermal correction to Energy 0.249098 Eh
Thermal correction to Enthalpy 0.250042 Eh
Thermal correction to Gibbs Free Energy 0.190745 Eh
Sum of electronic and zero-point Energies -745.216534 Eh
Sum of electronic and thermal Energies -745.201568 Eh
Sum of electronic and thermal Enthalpies -745.200623 Eh
Sum of electronic and thermal Free Energies -745.259921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7964 0.8164 0.5308 5.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8421 -90.9220 -100.2347 -6.0974 -1.5195 -1.9153

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