GENERAL INFO

Title: 000202200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 1
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: -763.712030463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2659 2.5442 -0.5911 5.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3200 -94.6435 -106.4925 15.3135 -7.9175 9.4638

JOB |

Energies

Energy Value Units
SCF Done: -763.711986831 Eh
Zero-point correction 0.255710 Eh
Thermal correction to Energy 0.270306 Eh
Thermal correction to Enthalpy 0.271251 Eh
Thermal correction to Gibbs Free Energy 0.212053 Eh
Sum of electronic and zero-point Energies -763.456277 Eh
Sum of electronic and thermal Energies -763.441680 Eh
Sum of electronic and thermal Enthalpies -763.440736 Eh
Sum of electronic and thermal Free Energies -763.499934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2124 -2.4647 1.0998 5.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7489 -91.7559 -109.6868 -14.0610 10.7421 4.6373

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