GENERAL INFO

Title: 000124220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -956.422535733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 1.3221 -1.9268 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3902 -122.5885 -136.9306 -5.1222 16.0570 -0.5859

JOB |

Energies

Energy Value Units
SCF Done: -956.422529716 Eh
Zero-point correction 0.330779 Eh
Thermal correction to Energy 0.350009 Eh
Thermal correction to Enthalpy 0.350953 Eh
Thermal correction to Gibbs Free Energy 0.280962 Eh
Sum of electronic and zero-point Energies -956.091751 Eh
Sum of electronic and thermal Energies -956.072521 Eh
Sum of electronic and thermal Enthalpies -956.071576 Eh
Sum of electronic and thermal Free Energies -956.141568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 -1.2793 1.9575 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5024 -122.6960 -137.7875 4.3927 -15.2527 -0.6147

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