GENERAL INFO

Title: 000029395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -902.260607240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5401 -2.2182 1.4567 2.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1437 -125.7316 -133.7963 -1.6730 1.0826 2.8289

JOB |

Energies

Energy Value Units
SCF Done: -902.260543788 Eh
Zero-point correction 0.330198 Eh
Thermal correction to Energy 0.350148 Eh
Thermal correction to Enthalpy 0.351092 Eh
Thermal correction to Gibbs Free Energy 0.280345 Eh
Sum of electronic and zero-point Energies -901.930345 Eh
Sum of electronic and thermal Energies -901.910396 Eh
Sum of electronic and thermal Enthalpies -901.909452 Eh
Sum of electronic and thermal Free Energies -901.980199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 -2.0475 -1.7077 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0825 -125.1529 -134.2975 1.2376 1.0556 -1.7904

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