GENERAL INFO

Title: 000128403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66108
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: -916.157405932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2742 -0.8261 -1.6421 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0763 -114.3399 -129.4190 -18.2818 -15.3713 1.9734

JOB |

Energies

Energy Value Units
SCF Done: -916.157373636 Eh
Zero-point correction 0.289873 Eh
Thermal correction to Energy 0.309199 Eh
Thermal correction to Enthalpy 0.310144 Eh
Thermal correction to Gibbs Free Energy 0.239061 Eh
Sum of electronic and zero-point Energies -915.867501 Eh
Sum of electronic and thermal Energies -915.848174 Eh
Sum of electronic and thermal Enthalpies -915.847230 Eh
Sum of electronic and thermal Free Energies -915.918312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2700 -1.1801 1.4129 2.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0031 -114.2397 -129.3692 21.5576 -10.1415 1.7695

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