GENERAL INFO

Title: 000134840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -935.562405473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6865 3.3719 -2.0808 4.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5990 -125.9207 -130.5975 -2.2608 -9.6916 5.6094

JOB |

Energies

Energy Value Units
SCF Done: -935.562392638 Eh
Zero-point correction 0.330492 Eh
Thermal correction to Energy 0.350683 Eh
Thermal correction to Enthalpy 0.351627 Eh
Thermal correction to Gibbs Free Energy 0.280218 Eh
Sum of electronic and zero-point Energies -935.231901 Eh
Sum of electronic and thermal Energies -935.211710 Eh
Sum of electronic and thermal Enthalpies -935.210766 Eh
Sum of electronic and thermal Free Energies -935.282174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1551 -3.5521 2.1440 4.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3980 -125.8589 -131.1616 3.2423 8.7615 7.3302

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