GENERAL INFO

Title: 000037808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -726.840059805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0671 -1.5803 0.9940 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1173 -90.8930 -99.8296 2.1647 -3.8495 -0.0875

JOB |

Energies

Energy Value Units
SCF Done: -726.840092049 Eh
Zero-point correction 0.270941 Eh
Thermal correction to Energy 0.286469 Eh
Thermal correction to Enthalpy 0.287413 Eh
Thermal correction to Gibbs Free Energy 0.226172 Eh
Sum of electronic and zero-point Energies -726.569151 Eh
Sum of electronic and thermal Energies -726.553623 Eh
Sum of electronic and thermal Enthalpies -726.552679 Eh
Sum of electronic and thermal Free Energies -726.613920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8572 -1.7097 -0.9829 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1270 -91.5159 -99.7822 -3.5211 -3.6613 -0.3836

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