GENERAL INFO

Title: 000237319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.184417012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9536 -2.6850 2.7048 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5717 -105.3183 -114.5076 4.8614 1.9343 7.1458

JOB |

Energies

Energy Value Units
SCF Done: -803.184419192 Eh
Zero-point correction 0.297512 Eh
Thermal correction to Energy 0.314340 Eh
Thermal correction to Enthalpy 0.315284 Eh
Thermal correction to Gibbs Free Energy 0.250863 Eh
Sum of electronic and zero-point Energies -802.886907 Eh
Sum of electronic and thermal Energies -802.870079 Eh
Sum of electronic and thermal Enthalpies -802.869135 Eh
Sum of electronic and thermal Free Energies -802.933556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2061 -2.1185 2.9974 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9270 -110.7930 -109.7650 3.1994 3.4126 8.2112

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