GENERAL INFO

Title: 000027545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18449
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: -688.785863336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7001 -3.3143 0.9331 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7265 -80.4372 -100.0871 -8.4974 -3.5167 -0.0692

JOB |

Energies

Energy Value Units
SCF Done: -688.785871930 Eh
Zero-point correction 0.267108 Eh
Thermal correction to Energy 0.281130 Eh
Thermal correction to Enthalpy 0.282074 Eh
Thermal correction to Gibbs Free Energy 0.226796 Eh
Sum of electronic and zero-point Energies -688.518764 Eh
Sum of electronic and thermal Energies -688.504742 Eh
Sum of electronic and thermal Enthalpies -688.503797 Eh
Sum of electronic and thermal Free Energies -688.559076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6320 -3.3501 0.9263 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4166 -81.1308 -100.1961 -8.7484 -3.2773 -0.1015

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