GENERAL INFO

Title: 000033076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22054
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: -955.361563118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 -3.4551 1.5832 4.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2533 -130.5431 -133.8877 -1.2278 2.1406 2.8685

JOB |

Energies

Energy Value Units
SCF Done: -955.361575772 Eh
Zero-point correction 0.320541 Eh
Thermal correction to Energy 0.339537 Eh
Thermal correction to Enthalpy 0.340481 Eh
Thermal correction to Gibbs Free Energy 0.270134 Eh
Sum of electronic and zero-point Energies -955.041035 Eh
Sum of electronic and thermal Energies -955.022039 Eh
Sum of electronic and thermal Enthalpies -955.021095 Eh
Sum of electronic and thermal Free Energies -955.091442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6090 -3.7678 0.5673 4.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9169 -132.9530 -131.6902 -2.5341 -1.5298 3.1453

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