GENERAL INFO

Title: 000039256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -956.593899762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3267 3.6157 -1.0187 5.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9665 -132.8253 -123.7928 4.8796 1.3240 -2.9243

JOB |

Energies

Energy Value Units
SCF Done: -956.593846943 Eh
Zero-point correction 0.341320 Eh
Thermal correction to Energy 0.362179 Eh
Thermal correction to Enthalpy 0.363123 Eh
Thermal correction to Gibbs Free Energy 0.289831 Eh
Sum of electronic and zero-point Energies -956.252527 Eh
Sum of electronic and thermal Energies -956.231668 Eh
Sum of electronic and thermal Enthalpies -956.230724 Eh
Sum of electronic and thermal Free Energies -956.304016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2132 3.8197 -0.5130 5.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2955 -131.4430 -124.7229 4.7076 2.0654 -4.1273

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