GENERAL INFO

Title: 000276716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174528
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: -916.156806019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9883 -2.6646 -4.8821 5.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1474 -123.2335 -115.3325 -8.7605 -11.9202 7.7639

JOB |

Energies

Energy Value Units
SCF Done: -916.156787811 Eh
Zero-point correction 0.291600 Eh
Thermal correction to Energy 0.309569 Eh
Thermal correction to Enthalpy 0.310514 Eh
Thermal correction to Gibbs Free Energy 0.243886 Eh
Sum of electronic and zero-point Energies -915.865188 Eh
Sum of electronic and thermal Energies -915.847218 Eh
Sum of electronic and thermal Enthalpies -915.846274 Eh
Sum of electronic and thermal Free Energies -915.912901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9581 5.5710 0.1313 5.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0820 -110.5279 -127.9904 15.0458 1.0743 0.4878

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