GENERAL INFO

Title: 000176838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 3
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: -991.291489856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8586 0.3547 3.3557 3.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1153 -124.9401 -130.6122 0.6416 -10.7560 -8.6268

JOB |

Energies

Energy Value Units
SCF Done: -991.291502473 Eh
Zero-point correction 0.293296 Eh
Thermal correction to Energy 0.314030 Eh
Thermal correction to Enthalpy 0.314975 Eh
Thermal correction to Gibbs Free Energy 0.238874 Eh
Sum of electronic and zero-point Energies -990.998206 Eh
Sum of electronic and thermal Energies -990.977472 Eh
Sum of electronic and thermal Enthalpies -990.976528 Eh
Sum of electronic and thermal Free Energies -991.052629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8901 1.7268 2.8791 3.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7873 -132.9966 -121.5349 -2.9142 -9.4551 -7.2117

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