GENERAL INFO

Title: 000076116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47553
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: -955.456954902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -0.7542 0.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3918 -150.0089 -121.2205 6.7751 -0.0058 0.0220

JOB |

Energies

Energy Value Units
SCF Done: -955.456929933 Eh
Zero-point correction 0.322265 Eh
Thermal correction to Energy 0.341230 Eh
Thermal correction to Enthalpy 0.342174 Eh
Thermal correction to Gibbs Free Energy 0.271603 Eh
Sum of electronic and zero-point Energies -955.134665 Eh
Sum of electronic and thermal Energies -955.115700 Eh
Sum of electronic and thermal Enthalpies -955.114756 Eh
Sum of electronic and thermal Free Energies -955.185327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.7542 0.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2026 -150.1990 -121.3785 6.0834 0.0005 0.0000

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