GENERAL INFO

Title: 000141740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -933.724075057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4726 0.5580 1.4520 5.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9152 -103.6256 -115.6527 -5.3118 -2.5782 2.5814

JOB |

Energies

Energy Value Units
SCF Done: -933.724063691 Eh
Zero-point correction 0.246681 Eh
Thermal correction to Energy 0.264613 Eh
Thermal correction to Enthalpy 0.265557 Eh
Thermal correction to Gibbs Free Energy 0.198175 Eh
Sum of electronic and zero-point Energies -933.477383 Eh
Sum of electronic and thermal Energies -933.459451 Eh
Sum of electronic and thermal Enthalpies -933.458506 Eh
Sum of electronic and thermal Free Energies -933.525888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4661 0.5098 1.4946 5.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2442 -104.0213 -115.1847 -4.3089 -2.9157 3.3275

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