GENERAL INFO

Title: 000263096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.802234766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1201 -3.4707 -2.0263 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -105.0767 -100.6980 2.6330 -3.6465 -2.9529

JOB |

Energies

Energy Value Units
SCF Done: -838.802213563 Eh
Zero-point correction 0.254975 Eh
Thermal correction to Energy 0.272657 Eh
Thermal correction to Enthalpy 0.273602 Eh
Thermal correction to Gibbs Free Energy 0.207133 Eh
Sum of electronic and zero-point Energies -838.547238 Eh
Sum of electronic and thermal Energies -838.529556 Eh
Sum of electronic and thermal Enthalpies -838.528612 Eh
Sum of electronic and thermal Free Energies -838.595080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -0.0061 4.0206 4.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4043 -98.9059 -105.9307 -4.6373 -0.0114 0.0048

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