GENERAL INFO

Title: 000226664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO5
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: -1088.72240254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9505 -4.8894 -1.8867 5.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9744 -137.6607 -138.7934 -24.9650 2.0401 -5.9127

JOB |

Energies

Energy Value Units
SCF Done: -1088.72239594 Eh
Zero-point correction 0.331746 Eh
Thermal correction to Energy 0.353391 Eh
Thermal correction to Enthalpy 0.354335 Eh
Thermal correction to Gibbs Free Energy 0.280054 Eh
Sum of electronic and zero-point Energies -1088.390650 Eh
Sum of electronic and thermal Energies -1088.369005 Eh
Sum of electronic and thermal Enthalpies -1088.368061 Eh
Sum of electronic and thermal Free Energies -1088.442342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 4.6910 -2.4559 5.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4495 -138.6514 -140.1752 -23.2098 -0.1958 5.9220

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