GENERAL INFO

Title: 000003718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 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: -936.072981309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7647 -2.7951 -0.3211 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9984 -123.8474 -121.3204 -15.5905 -1.6858 -0.8430

JOB |

Energies

Energy Value Units
SCF Done: -936.072973595 Eh
Zero-point correction 0.280230 Eh
Thermal correction to Energy 0.298217 Eh
Thermal correction to Enthalpy 0.299161 Eh
Thermal correction to Gibbs Free Energy 0.232431 Eh
Sum of electronic and zero-point Energies -935.792744 Eh
Sum of electronic and thermal Energies -935.774757 Eh
Sum of electronic and thermal Enthalpies -935.773812 Eh
Sum of electronic and thermal Free Energies -935.840543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7186 -2.8369 0.1709 3.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8890 -123.5594 -121.2117 16.5100 -0.9786 0.5342

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