GENERAL INFO

Title: 000233295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4
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: -1013.52942245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3313 2.5107 3.4619 4.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4840 -120.3986 -132.0318 2.1416 18.6415 -0.6300

JOB |

Energies

Energy Value Units
SCF Done: -1013.52941537 Eh
Zero-point correction 0.324510 Eh
Thermal correction to Energy 0.346305 Eh
Thermal correction to Enthalpy 0.347249 Eh
Thermal correction to Gibbs Free Energy 0.272811 Eh
Sum of electronic and zero-point Energies -1013.204906 Eh
Sum of electronic and thermal Energies -1013.183110 Eh
Sum of electronic and thermal Enthalpies -1013.182166 Eh
Sum of electronic and thermal Free Energies -1013.256604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 3.8437 1.7243 4.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1661 -122.2180 -128.9955 12.2570 14.5783 -4.5746

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