GENERAL INFO

Title: 000021440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -932.582094640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 4.9438 1.0815 5.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9318 -123.2728 -107.6350 -13.0538 -4.7376 -1.7056

JOB |

Energies

Energy Value Units
SCF Done: -932.582055314 Eh
Zero-point correction 0.225229 Eh
Thermal correction to Energy 0.242232 Eh
Thermal correction to Enthalpy 0.243176 Eh
Thermal correction to Gibbs Free Energy 0.177753 Eh
Sum of electronic and zero-point Energies -932.356827 Eh
Sum of electronic and thermal Energies -932.339823 Eh
Sum of electronic and thermal Enthalpies -932.338879 Eh
Sum of electronic and thermal Free Energies -932.404303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8000 3.8767 3.1740 5.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2620 -116.5239 -112.0288 -11.6916 -10.6602 -6.1222

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