GENERAL INFO

Title: 000190564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.460619799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7861 -0.5523 -0.9335 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6665 -87.5091 -95.4847 -5.0649 6.2135 2.8854

JOB |

Energies

Energy Value Units
SCF Done: -707.460664565 Eh
Zero-point correction 0.232046 Eh
Thermal correction to Energy 0.244980 Eh
Thermal correction to Enthalpy 0.245924 Eh
Thermal correction to Gibbs Free Energy 0.192663 Eh
Sum of electronic and zero-point Energies -707.228619 Eh
Sum of electronic and thermal Energies -707.215685 Eh
Sum of electronic and thermal Enthalpies -707.214740 Eh
Sum of electronic and thermal Free Energies -707.268002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7522 0.0310 1.2226 4.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7574 -86.9551 -94.2564 6.7709 6.2448 -2.5466

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