GENERAL INFO

Title: 000290851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4
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: -936.296020115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7119 -4.0640 -0.7705 4.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2744 -107.9528 -122.0631 -4.9970 -6.5743 -3.8076

JOB |

Energies

Energy Value Units
SCF Done: -936.296049318 Eh
Zero-point correction 0.295199 Eh
Thermal correction to Energy 0.313943 Eh
Thermal correction to Enthalpy 0.314887 Eh
Thermal correction to Gibbs Free Energy 0.246494 Eh
Sum of electronic and zero-point Energies -936.000850 Eh
Sum of electronic and thermal Energies -935.982107 Eh
Sum of electronic and thermal Enthalpies -935.981162 Eh
Sum of electronic and thermal Free Energies -936.049555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4687 3.3900 -2.4299 4.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9699 -108.4096 -124.2765 -2.2068 4.7528 -1.9139

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