GENERAL INFO

Title: 000079419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51371
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: -745.543857350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4215 4.0265 -0.0125 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4555 -95.6317 -96.7135 8.2902 -0.0451 0.0517

JOB |

Energies

Energy Value Units
SCF Done: -745.543870799 Eh
Zero-point correction 0.234664 Eh
Thermal correction to Energy 0.248391 Eh
Thermal correction to Enthalpy 0.249335 Eh
Thermal correction to Gibbs Free Energy 0.193636 Eh
Sum of electronic and zero-point Energies -745.309207 Eh
Sum of electronic and thermal Energies -745.295480 Eh
Sum of electronic and thermal Enthalpies -745.294536 Eh
Sum of electronic and thermal Free Energies -745.350235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3239 4.0835 0.0156 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4431 -94.9313 -96.7134 -8.3410 -0.0553 -0.0449

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