GENERAL INFO

Title: 000271463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.342690515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7183 -1.7453 -0.1266 2.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7223 -79.8562 -90.6313 11.4028 0.5212 0.4585

JOB |

Energies

Energy Value Units
SCF Done: -632.342669757 Eh
Zero-point correction 0.227954 Eh
Thermal correction to Energy 0.240293 Eh
Thermal correction to Enthalpy 0.241238 Eh
Thermal correction to Gibbs Free Energy 0.189705 Eh
Sum of electronic and zero-point Energies -632.114716 Eh
Sum of electronic and thermal Energies -632.102376 Eh
Sum of electronic and thermal Enthalpies -632.101432 Eh
Sum of electronic and thermal Free Energies -632.152965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6625 -1.8006 -0.0921 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7145 -80.5456 -90.6117 11.4805 0.5517 0.6526

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