GENERAL INFO

Title: 000046794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -880.289185631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1411 4.8229 0.8095 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9865 -109.2823 -125.3035 13.0966 -9.3356 7.8856

JOB |

Energies

Energy Value Units
SCF Done: -880.289154466 Eh
Zero-point correction 0.316417 Eh
Thermal correction to Energy 0.335172 Eh
Thermal correction to Enthalpy 0.336116 Eh
Thermal correction to Gibbs Free Energy 0.267831 Eh
Sum of electronic and zero-point Energies -879.972738 Eh
Sum of electronic and thermal Energies -879.953983 Eh
Sum of electronic and thermal Enthalpies -879.953039 Eh
Sum of electronic and thermal Free Energies -880.021324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0833 4.8996 -0.3905 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2930 -105.6938 -128.9427 9.3142 -11.6353 2.8415

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