GENERAL INFO

Title: 000274300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.296291443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3711 1.2512 0.2047 1.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4321 -137.7245 -131.4887 -1.2829 -0.8715 1.5872

JOB |

Energies

Energy Value Units
SCF Done: -940.296266715 Eh
Zero-point correction 0.338258 Eh
Thermal correction to Energy 0.357789 Eh
Thermal correction to Enthalpy 0.358733 Eh
Thermal correction to Gibbs Free Energy 0.287441 Eh
Sum of electronic and zero-point Energies -939.958008 Eh
Sum of electronic and thermal Energies -939.938478 Eh
Sum of electronic and thermal Enthalpies -939.937534 Eh
Sum of electronic and thermal Free Energies -940.008826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5871 0.8772 -0.4466 1.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2543 -137.3360 -131.0359 -3.8726 -1.9643 -0.3046

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