GENERAL INFO

Title: 000244741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148992
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: -916.100210507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 1.6462 -2.3926 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6404 -125.0074 -116.3961 -14.6987 -5.9221 -4.2916

JOB |

Energies

Energy Value Units
SCF Done: -916.100203255 Eh
Zero-point correction 0.290020 Eh
Thermal correction to Energy 0.308365 Eh
Thermal correction to Enthalpy 0.309309 Eh
Thermal correction to Gibbs Free Energy 0.240758 Eh
Sum of electronic and zero-point Energies -915.810184 Eh
Sum of electronic and thermal Energies -915.791838 Eh
Sum of electronic and thermal Enthalpies -915.790894 Eh
Sum of electronic and thermal Free Energies -915.859445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3742 -2.8234 -1.1623 3.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8790 -121.9501 -123.2702 -7.3241 10.2232 8.6316

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