GENERAL INFO

Title: 000196776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -957.573152610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2746 2.6906 -0.8981 4.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3884 -123.0933 -133.4719 -3.8717 8.3087 1.3975

JOB |

Energies

Energy Value Units
SCF Done: -957.573107388 Eh
Zero-point correction 0.348411 Eh
Thermal correction to Energy 0.369187 Eh
Thermal correction to Enthalpy 0.370131 Eh
Thermal correction to Gibbs Free Energy 0.298497 Eh
Sum of electronic and zero-point Energies -957.224697 Eh
Sum of electronic and thermal Energies -957.203920 Eh
Sum of electronic and thermal Enthalpies -957.202976 Eh
Sum of electronic and thermal Free Energies -957.274610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2266 2.7673 0.8400 4.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6618 -123.3791 -133.9107 4.3494 8.0047 -2.4023

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