GENERAL INFO

Title: 000238624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.190023972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0634 -5.0320 0.1196 5.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9959 -121.4565 -126.3228 2.2457 -4.1871 2.3876

JOB |

Energies

Energy Value Units
SCF Done: -916.190019720 Eh
Zero-point correction 0.291352 Eh
Thermal correction to Energy 0.310325 Eh
Thermal correction to Enthalpy 0.311269 Eh
Thermal correction to Gibbs Free Energy 0.241076 Eh
Sum of electronic and zero-point Energies -915.898668 Eh
Sum of electronic and thermal Energies -915.879695 Eh
Sum of electronic and thermal Enthalpies -915.878750 Eh
Sum of electronic and thermal Free Energies -915.948944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1480 -4.9885 0.6610 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2786 -120.7189 -126.6670 1.8534 -4.7592 2.1531

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