GENERAL INFO

Title: 000224426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.515630642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9522 1.8971 0.4253 3.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4392 -100.7108 -106.4995 -7.4526 -0.3646 5.4988

JOB |

Energies

Energy Value Units
SCF Done: -746.515653621 Eh
Zero-point correction 0.244847 Eh
Thermal correction to Energy 0.258969 Eh
Thermal correction to Enthalpy 0.259914 Eh
Thermal correction to Gibbs Free Energy 0.203657 Eh
Sum of electronic and zero-point Energies -746.270807 Eh
Sum of electronic and thermal Energies -746.256684 Eh
Sum of electronic and thermal Enthalpies -746.255740 Eh
Sum of electronic and thermal Free Energies -746.311997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9439 -1.9414 -0.2408 3.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5011 -97.8616 -109.2363 -7.0144 -1.4429 -2.9372

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