GENERAL INFO

Title: 000135664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -1047.94024496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 3.3640 -0.7654 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0650 -127.5799 -142.3671 21.5019 -4.9862 -2.8841

JOB |

Energies

Energy Value Units
SCF Done: -1047.94023421 Eh
Zero-point correction 0.266967 Eh
Thermal correction to Energy 0.285548 Eh
Thermal correction to Enthalpy 0.286492 Eh
Thermal correction to Gibbs Free Energy 0.220190 Eh
Sum of electronic and zero-point Energies -1047.673267 Eh
Sum of electronic and thermal Energies -1047.654687 Eh
Sum of electronic and thermal Enthalpies -1047.653742 Eh
Sum of electronic and thermal Free Energies -1047.720044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9599 -3.3096 -0.8142 3.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3655 -126.2058 -142.3712 21.8934 4.9989 3.0673

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