GENERAL INFO

Title: 000162616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.788125626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3304 5.1236 0.9755 5.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5798 -89.5411 -98.9760 -5.1197 -0.5102 0.6542

JOB |

Energies

Energy Value Units
SCF Done: -688.788129198 Eh
Zero-point correction 0.263102 Eh
Thermal correction to Energy 0.278791 Eh
Thermal correction to Enthalpy 0.279736 Eh
Thermal correction to Gibbs Free Energy 0.219764 Eh
Sum of electronic and zero-point Energies -688.525028 Eh
Sum of electronic and thermal Energies -688.509338 Eh
Sum of electronic and thermal Enthalpies -688.508394 Eh
Sum of electronic and thermal Free Energies -688.568365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2466 5.1168 -1.0338 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8312 -89.1542 -99.0216 4.5002 -0.2483 -0.6145

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