GENERAL INFO

Title: 000258584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.39738077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4120 0.9188 -2.5397 3.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9993 -118.8565 -129.3538 -0.9543 -0.3842 2.1888

JOB |

Energies

Energy Value Units
SCF Done: -1012.39732759 Eh
Zero-point correction 0.303781 Eh
Thermal correction to Energy 0.324795 Eh
Thermal correction to Enthalpy 0.325739 Eh
Thermal correction to Gibbs Free Energy 0.252103 Eh
Sum of electronic and zero-point Energies -1012.093547 Eh
Sum of electronic and thermal Energies -1012.072533 Eh
Sum of electronic and thermal Enthalpies -1012.071589 Eh
Sum of electronic and thermal Free Energies -1012.145224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5294 0.2566 2.6228 3.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9321 -118.5114 -130.0749 0.6431 -0.9502 0.2738

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