GENERAL INFO

Title: 000188908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117445
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: -1028.23114295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2971 -5.5022 -0.3819 6.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2725 -102.4021 -138.1768 -8.2474 1.5523 -2.7193

JOB |

Energies

Energy Value Units
SCF Done: -1028.23108010 Eh
Zero-point correction 0.281856 Eh
Thermal correction to Energy 0.300580 Eh
Thermal correction to Enthalpy 0.301524 Eh
Thermal correction to Gibbs Free Energy 0.233257 Eh
Sum of electronic and zero-point Energies -1027.949224 Eh
Sum of electronic and thermal Energies -1027.930500 Eh
Sum of electronic and thermal Enthalpies -1027.929556 Eh
Sum of electronic and thermal Free Energies -1027.997823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8013 5.1581 -0.4760 6.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1548 -102.6424 -138.0748 -10.1470 -2.2366 0.6278

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