GENERAL INFO

Title: 000147380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -783.558238889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5781 -1.4425 -1.0429 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6181 -95.4613 -104.7241 -6.7566 -8.5701 8.6824

JOB |

Energies

Energy Value Units
SCF Done: -783.558165208 Eh
Zero-point correction 0.241522 Eh
Thermal correction to Energy 0.256565 Eh
Thermal correction to Enthalpy 0.257509 Eh
Thermal correction to Gibbs Free Energy 0.197845 Eh
Sum of electronic and zero-point Energies -783.316643 Eh
Sum of electronic and thermal Energies -783.301600 Eh
Sum of electronic and thermal Enthalpies -783.300656 Eh
Sum of electronic and thermal Free Energies -783.360320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6205 -1.5643 -0.7107 3.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9113 -91.7552 -108.2201 -7.7031 -6.6757 5.8183

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