GENERAL INFO

Title: 000137982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70573
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: -745.452081172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 0.9129 1.1608 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9966 -101.9746 -95.0399 -10.3751 -8.3660 5.0687

JOB |

Energies

Energy Value Units
SCF Done: -745.452054073 Eh
Zero-point correction 0.235109 Eh
Thermal correction to Energy 0.249753 Eh
Thermal correction to Enthalpy 0.250697 Eh
Thermal correction to Gibbs Free Energy 0.192315 Eh
Sum of electronic and zero-point Energies -745.216945 Eh
Sum of electronic and thermal Energies -745.202301 Eh
Sum of electronic and thermal Enthalpies -745.201357 Eh
Sum of electronic and thermal Free Energies -745.259739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 1.4726 -0.1104 1.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8667 -92.4088 -104.7377 -12.9041 2.6031 1.7220

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