GENERAL INFO

Title: 000100472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 1
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: -917.160134292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 -1.7044 -0.4655 2.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4691 -126.6822 -123.2496 -8.9535 1.0585 -5.5620

JOB |

Energies

Energy Value Units
SCF Done: -917.160143038 Eh
Zero-point correction 0.300224 Eh
Thermal correction to Energy 0.318352 Eh
Thermal correction to Enthalpy 0.319296 Eh
Thermal correction to Gibbs Free Energy 0.248985 Eh
Sum of electronic and zero-point Energies -916.859919 Eh
Sum of electronic and thermal Energies -916.841791 Eh
Sum of electronic and thermal Enthalpies -916.840847 Eh
Sum of electronic and thermal Free Energies -916.911158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7102 1.6092 -0.1966 2.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6494 -126.1122 -122.3088 -9.7919 -1.2621 4.7015

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