GENERAL INFO

Title: 000019446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 2
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: -916.103356390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 5.2766 -1.4429 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5222 -124.0560 -119.4674 -3.1394 -4.7383 -1.0930

JOB |

Energies

Energy Value Units
SCF Done: -916.103351295 Eh
Zero-point correction 0.286323 Eh
Thermal correction to Energy 0.305437 Eh
Thermal correction to Enthalpy 0.306382 Eh
Thermal correction to Gibbs Free Energy 0.235725 Eh
Sum of electronic and zero-point Energies -915.817028 Eh
Sum of electronic and thermal Energies -915.797914 Eh
Sum of electronic and thermal Enthalpies -915.796970 Eh
Sum of electronic and thermal Free Energies -915.867626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5957 -5.0934 -1.9046 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3263 -124.2198 -119.1907 -0.4671 4.9406 1.0731

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