GENERAL INFO

Title: 000240472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO6
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: -1123.26892287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9753 -1.6917 -2.1206 7.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4969 -132.9068 -132.9490 10.4788 17.6534 -7.6465

JOB |

Energies

Energy Value Units
SCF Done: -1123.26892112 Eh
Zero-point correction 0.281532 Eh
Thermal correction to Energy 0.303977 Eh
Thermal correction to Enthalpy 0.304921 Eh
Thermal correction to Gibbs Free Energy 0.228175 Eh
Sum of electronic and zero-point Energies -1122.987389 Eh
Sum of electronic and thermal Energies -1122.964944 Eh
Sum of electronic and thermal Enthalpies -1122.964000 Eh
Sum of electronic and thermal Free Energies -1123.040746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8139 -3.0844 0.2643 7.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5062 -137.1587 -127.3380 -18.2171 -4.4232 -6.5591

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