GENERAL INFO

Title: 000063250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43861
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: -955.426879752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6675 -1.5742 1.9653 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2931 -129.9277 -127.0220 -3.5216 1.5904 3.4934

JOB |

Energies

Energy Value Units
SCF Done: -955.426850073 Eh
Zero-point correction 0.318422 Eh
Thermal correction to Energy 0.338407 Eh
Thermal correction to Enthalpy 0.339351 Eh
Thermal correction to Gibbs Free Energy 0.268068 Eh
Sum of electronic and zero-point Energies -955.108428 Eh
Sum of electronic and thermal Energies -955.088443 Eh
Sum of electronic and thermal Enthalpies -955.087499 Eh
Sum of electronic and thermal Free Energies -955.158782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7826 1.2435 2.0975 3.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2701 -130.1446 -127.6022 0.0497 -1.6270 -4.0928

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