GENERAL INFO

Title: 000014188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 4
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: -1104.54851880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2328 -0.9816 -2.0662 3.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6071 -125.8194 -148.4128 -8.0383 3.0605 2.7837

JOB |

Energies

Energy Value Units
SCF Done: -1104.54843233 Eh
Zero-point correction 0.304699 Eh
Thermal correction to Energy 0.326227 Eh
Thermal correction to Enthalpy 0.327171 Eh
Thermal correction to Gibbs Free Energy 0.251150 Eh
Sum of electronic and zero-point Energies -1104.243733 Eh
Sum of electronic and thermal Energies -1104.222206 Eh
Sum of electronic and thermal Enthalpies -1104.221261 Eh
Sum of electronic and thermal Free Energies -1104.297282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0903 1.4546 1.9309 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3590 -126.6743 -148.8861 5.7084 -3.9361 0.8991

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