GENERAL INFO

Title: 000038304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24983
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: -1104.58252543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4533 0.0588 2.8057 5.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3680 -135.1240 -140.3887 -7.7197 9.8651 5.3091

JOB |

Energies

Energy Value Units
SCF Done: -1104.58248778 Eh
Zero-point correction 0.308217 Eh
Thermal correction to Energy 0.328463 Eh
Thermal correction to Enthalpy 0.329407 Eh
Thermal correction to Gibbs Free Energy 0.253694 Eh
Sum of electronic and zero-point Energies -1104.274270 Eh
Sum of electronic and thermal Energies -1104.254025 Eh
Sum of electronic and thermal Enthalpies -1104.253081 Eh
Sum of electronic and thermal Free Energies -1104.328794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3932 0.4032 -2.8719 5.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4091 -136.9525 -139.0256 9.0328 -8.2305 5.9423

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