GENERAL INFO

Title: 000151682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99259
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: -916.161846686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8461 0.0367 0.9568 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1980 -110.3959 -127.1560 8.7346 2.3103 5.8528

JOB |

Energies

Energy Value Units
SCF Done: -916.161812233 Eh
Zero-point correction 0.291453 Eh
Thermal correction to Energy 0.309821 Eh
Thermal correction to Enthalpy 0.310765 Eh
Thermal correction to Gibbs Free Energy 0.245189 Eh
Sum of electronic and zero-point Energies -915.870359 Eh
Sum of electronic and thermal Energies -915.851991 Eh
Sum of electronic and thermal Enthalpies -915.851047 Eh
Sum of electronic and thermal Free Energies -915.916623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8054 -0.2203 1.0485 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0164 -110.1273 -128.1132 8.0714 -1.4791 1.8338

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