GENERAL INFO

Title: 000180955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1031.40532324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1306 1.4759 2.3444 4.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5825 -126.3239 -140.3573 1.9973 14.1367 2.0119

JOB |

Energies

Energy Value Units
SCF Done: -1031.40527136 Eh
Zero-point correction 0.330595 Eh
Thermal correction to Energy 0.350729 Eh
Thermal correction to Enthalpy 0.351673 Eh
Thermal correction to Gibbs Free Energy 0.282217 Eh
Sum of electronic and zero-point Energies -1031.074676 Eh
Sum of electronic and thermal Energies -1031.054543 Eh
Sum of electronic and thermal Enthalpies -1031.053599 Eh
Sum of electronic and thermal Free Energies -1031.123054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 -4.0216 -1.9290 4.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0084 -135.4659 -137.2497 -7.8308 -11.5058 -7.5358

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