GENERAL INFO

Title: 000299948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187691
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: -916.178880048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.7696 0.0001 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2159 -115.8514 -117.2345 -0.0016 10.6187 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -916.178896588 Eh
Zero-point correction 0.293750 Eh
Thermal correction to Energy 0.311500 Eh
Thermal correction to Enthalpy 0.312444 Eh
Thermal correction to Gibbs Free Energy 0.245750 Eh
Sum of electronic and zero-point Energies -915.885146 Eh
Sum of electronic and thermal Energies -915.867397 Eh
Sum of electronic and thermal Enthalpies -915.866452 Eh
Sum of electronic and thermal Free Energies -915.933146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.7694 0.0003 4.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5003 -115.2981 -120.9496 -0.0010 -13.4377 0.0002

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