GENERAL INFO

Title: 000119204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 2
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: -900.112441276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 0.7509 0.1691 0.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9976 -105.6417 -126.3415 -3.9518 -0.8822 1.9939

JOB |

Energies

Energy Value Units
SCF Done: -900.112423875 Eh
Zero-point correction 0.306690 Eh
Thermal correction to Energy 0.323158 Eh
Thermal correction to Enthalpy 0.324102 Eh
Thermal correction to Gibbs Free Energy 0.263423 Eh
Sum of electronic and zero-point Energies -899.805734 Eh
Sum of electronic and thermal Energies -899.789266 Eh
Sum of electronic and thermal Enthalpies -899.788322 Eh
Sum of electronic and thermal Free Energies -899.849000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8152 -0.0403 -0.1779 0.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3549 -116.4459 -126.3004 0.1315 -2.3876 0.0182

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