GENERAL INFO

Title: 000063228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -955.432545964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 0.1000 -0.6968 3.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1160 -130.6323 -127.1358 -14.0092 12.1234 -1.5502

JOB |

Energies

Energy Value Units
SCF Done: -955.432428375 Eh
Zero-point correction 0.319248 Eh
Thermal correction to Energy 0.338884 Eh
Thermal correction to Enthalpy 0.339828 Eh
Thermal correction to Gibbs Free Energy 0.271216 Eh
Sum of electronic and zero-point Energies -955.113180 Eh
Sum of electronic and thermal Energies -955.093544 Eh
Sum of electronic and thermal Enthalpies -955.092600 Eh
Sum of electronic and thermal Free Energies -955.161213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5596 0.3441 -0.5283 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0694 -128.9433 -128.5473 -16.7013 8.0350 -1.7082

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