GENERAL INFO

Title: 000258907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160665
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: -936.268753654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7098 -0.2407 1.3427 7.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3624 -112.4725 -113.8186 1.4662 13.0682 1.0424

JOB |

Energies

Energy Value Units
SCF Done: -936.268776826 Eh
Zero-point correction 0.289506 Eh
Thermal correction to Energy 0.310644 Eh
Thermal correction to Enthalpy 0.311588 Eh
Thermal correction to Gibbs Free Energy 0.236180 Eh
Sum of electronic and zero-point Energies -935.979271 Eh
Sum of electronic and thermal Energies -935.958133 Eh
Sum of electronic and thermal Enthalpies -935.957188 Eh
Sum of electronic and thermal Free Energies -936.032597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7305 -0.2277 -1.2204 7.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1028 -112.3774 -114.7029 -3.8596 12.7980 -0.5309

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