GENERAL INFO

Title: 000179711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 5
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: -1009.05082009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3536 -3.0359 -1.2584 3.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6951 -113.1124 -123.2389 -10.5278 -2.1258 6.1556

JOB |

Energies

Energy Value Units
SCF Done: -1009.05088274 Eh
Zero-point correction 0.253413 Eh
Thermal correction to Energy 0.272121 Eh
Thermal correction to Enthalpy 0.273065 Eh
Thermal correction to Gibbs Free Energy 0.205010 Eh
Sum of electronic and zero-point Energies -1008.797470 Eh
Sum of electronic and thermal Energies -1008.778762 Eh
Sum of electronic and thermal Enthalpies -1008.777818 Eh
Sum of electronic and thermal Free Energies -1008.845873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 3.2889 -0.0815 3.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4518 -110.8718 -126.2375 10.4361 -0.2053 0.8920

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