GENERAL INFO

Title: 000269005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4
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: -973.149235209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1092 3.3753 2.4034 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1376 -121.0902 -117.8797 -6.4131 -6.4008 1.6220

JOB |

Energies

Energy Value Units
SCF Done: -973.149234517 Eh
Zero-point correction 0.278502 Eh
Thermal correction to Energy 0.297287 Eh
Thermal correction to Enthalpy 0.298231 Eh
Thermal correction to Gibbs Free Energy 0.227845 Eh
Sum of electronic and zero-point Energies -972.870732 Eh
Sum of electronic and thermal Energies -972.851947 Eh
Sum of electronic and thermal Enthalpies -972.851003 Eh
Sum of electronic and thermal Free Energies -972.921389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2260 3.5616 -1.9352 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0393 -115.5168 -122.2834 -8.6510 2.4225 0.9235

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