GENERAL INFO

Title: 000189692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 3
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: -1028.16723463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3270 7.6665 1.2274 10.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3746 -129.8460 -133.2517 -13.1745 -4.1947 -8.2005

JOB |

Energies

Energy Value Units
SCF Done: -1028.16722949 Eh
Zero-point correction 0.280467 Eh
Thermal correction to Energy 0.299653 Eh
Thermal correction to Enthalpy 0.300597 Eh
Thermal correction to Gibbs Free Energy 0.233749 Eh
Sum of electronic and zero-point Energies -1027.886763 Eh
Sum of electronic and thermal Energies -1027.867577 Eh
Sum of electronic and thermal Enthalpies -1027.866633 Eh
Sum of electronic and thermal Free Energies -1027.933480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7827 -7.3386 0.6703 10.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5175 -130.2974 -132.0040 -15.6032 3.5222 7.6739

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