GENERAL INFO

Title: 000280712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.453612110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6580 -1.1266 4.1251 4.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4243 -128.5790 -121.9635 5.8225 -2.8479 10.9203

JOB |

Energies

Energy Value Units
SCF Done: -881.453524528 Eh
Zero-point correction 0.340083 Eh
Thermal correction to Energy 0.358169 Eh
Thermal correction to Enthalpy 0.359113 Eh
Thermal correction to Gibbs Free Energy 0.292827 Eh
Sum of electronic and zero-point Energies -881.113441 Eh
Sum of electronic and thermal Energies -881.095355 Eh
Sum of electronic and thermal Enthalpies -881.094411 Eh
Sum of electronic and thermal Free Energies -881.160697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5413 -2.3719 -3.6100 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9887 -134.6927 -116.5591 -5.3535 -0.8418 -7.2259

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