GENERAL INFO

Title: 000017189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -876.969935168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3081 -0.0005 -0.1329 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1204 -108.0548 -121.2038 0.0003 -1.3830 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -876.969936388 Eh
Zero-point correction 0.264974 Eh
Thermal correction to Energy 0.281553 Eh
Thermal correction to Enthalpy 0.282497 Eh
Thermal correction to Gibbs Free Energy 0.221667 Eh
Sum of electronic and zero-point Energies -876.704962 Eh
Sum of electronic and thermal Energies -876.688384 Eh
Sum of electronic and thermal Enthalpies -876.687439 Eh
Sum of electronic and thermal Free Energies -876.748269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3102 0.0001 0.0020 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9203 -108.0546 -121.2557 0.0024 -0.0339 0.0090

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