GENERAL INFO

Title: 000078620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -708.430391402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 4.9179 0.8305 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6253 -98.8149 -99.8954 4.9593 0.2468 -0.7838

JOB |

Energies

Energy Value Units
SCF Done: -708.430394219 Eh
Zero-point correction 0.239337 Eh
Thermal correction to Energy 0.252514 Eh
Thermal correction to Enthalpy 0.253458 Eh
Thermal correction to Gibbs Free Energy 0.199977 Eh
Sum of electronic and zero-point Energies -708.191057 Eh
Sum of electronic and thermal Energies -708.177880 Eh
Sum of electronic and thermal Enthalpies -708.176936 Eh
Sum of electronic and thermal Free Energies -708.230418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8800 -4.9013 0.9438 5.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5813 -98.9774 -100.0243 4.9168 -0.4034 1.0166

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