GENERAL INFO

Title: 000134938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -954.217037241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4080 -1.9312 0.0339 2.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7425 -115.1437 -129.4359 -13.1821 0.9858 3.7789

JOB |

Energies

Energy Value Units
SCF Done: -954.216990657 Eh
Zero-point correction 0.294698 Eh
Thermal correction to Energy 0.314246 Eh
Thermal correction to Enthalpy 0.315190 Eh
Thermal correction to Gibbs Free Energy 0.244609 Eh
Sum of electronic and zero-point Energies -953.922292 Eh
Sum of electronic and thermal Energies -953.902745 Eh
Sum of electronic and thermal Enthalpies -953.901801 Eh
Sum of electronic and thermal Free Energies -953.972381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4811 -1.8746 0.0801 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8582 -114.1585 -129.6179 -13.2370 1.5342 3.3528

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