GENERAL INFO

Title: 000163785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -915.972295440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7428 -0.1074 1.3187 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7538 -119.5187 -123.2487 0.4118 0.8127 7.2263

JOB |

Energies

Energy Value Units
SCF Done: -915.972260967 Eh
Zero-point correction 0.279194 Eh
Thermal correction to Energy 0.295889 Eh
Thermal correction to Enthalpy 0.296833 Eh
Thermal correction to Gibbs Free Energy 0.232522 Eh
Sum of electronic and zero-point Energies -915.693067 Eh
Sum of electronic and thermal Energies -915.676372 Eh
Sum of electronic and thermal Enthalpies -915.675428 Eh
Sum of electronic and thermal Free Energies -915.739739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7511 0.7262 1.0838 3.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5195 -113.9821 -128.4603 1.0113 0.1240 1.9545

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