GENERAL INFO

Title: 000131239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -992.290285735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 -0.3411 0.7569 0.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8859 -144.5456 -135.9012 4.1832 1.0029 1.7340

JOB |

Energies

Energy Value Units
SCF Done: -992.290276403 Eh
Zero-point correction 0.303960 Eh
Thermal correction to Energy 0.323344 Eh
Thermal correction to Enthalpy 0.324288 Eh
Thermal correction to Gibbs Free Energy 0.254530 Eh
Sum of electronic and zero-point Energies -991.986316 Eh
Sum of electronic and thermal Energies -991.966932 Eh
Sum of electronic and thermal Enthalpies -991.965988 Eh
Sum of electronic and thermal Free Energies -992.035746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1153 0.3434 0.7567 0.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0210 -144.4367 -135.8001 4.8611 -1.0108 -1.7374

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