GENERAL INFO

Title: 000245843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152119
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: -916.214521794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2593 -0.3384 0.9913 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6022 -123.8342 -117.8879 4.9798 7.8080 2.1395

JOB |

Energies

Energy Value Units
SCF Done: -916.214480530 Eh
Zero-point correction 0.291868 Eh
Thermal correction to Energy 0.310622 Eh
Thermal correction to Enthalpy 0.311566 Eh
Thermal correction to Gibbs Free Energy 0.243152 Eh
Sum of electronic and zero-point Energies -915.922612 Eh
Sum of electronic and thermal Energies -915.903858 Eh
Sum of electronic and thermal Enthalpies -915.902914 Eh
Sum of electronic and thermal Free Energies -915.971329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2082 -0.1255 -1.1888 3.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0455 -121.8623 -121.0399 -6.7028 5.4480 -3.4828

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