GENERAL INFO

Title: 000241558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2
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: -955.447647223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4349 -1.6304 0.4428 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3428 -118.3528 -132.8140 10.9670 -7.6995 12.4762

JOB |

Energies

Energy Value Units
SCF Done: -955.447639311 Eh
Zero-point correction 0.320744 Eh
Thermal correction to Energy 0.340036 Eh
Thermal correction to Enthalpy 0.340980 Eh
Thermal correction to Gibbs Free Energy 0.269761 Eh
Sum of electronic and zero-point Energies -955.126895 Eh
Sum of electronic and thermal Energies -955.107604 Eh
Sum of electronic and thermal Enthalpies -955.106660 Eh
Sum of electronic and thermal Free Energies -955.177878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4784 1.5623 -0.3305 3.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5061 -120.1085 -132.0414 -10.8018 6.8928 13.2999

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