GENERAL INFO

Title: 000009352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6117
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: -916.235365224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.3461 0.0004 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8900 -125.5299 -127.1890 -0.0001 -0.1494 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -916.235365224 Eh
Zero-point correction 0.291188 Eh
Thermal correction to Energy 0.308586 Eh
Thermal correction to Enthalpy 0.309530 Eh
Thermal correction to Gibbs Free Energy 0.244875 Eh
Sum of electronic and zero-point Energies -915.944178 Eh
Sum of electronic and thermal Energies -915.926779 Eh
Sum of electronic and thermal Enthalpies -915.925835 Eh
Sum of electronic and thermal Free Energies -915.990490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3461 0.0001 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8901 -124.8006 -127.1889 0.0000 0.1675 -0.0001

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