GENERAL INFO

Title: 000226489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143975
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: -1088.69984597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6857 -2.1154 -0.6212 2.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2281 -111.4948 -139.2953 -3.3169 -2.5732 -8.5502

JOB |

Energies

Energy Value Units
SCF Done: -1088.69983395 Eh
Zero-point correction 0.329134 Eh
Thermal correction to Energy 0.352223 Eh
Thermal correction to Enthalpy 0.353167 Eh
Thermal correction to Gibbs Free Energy 0.272030 Eh
Sum of electronic and zero-point Energies -1088.370700 Eh
Sum of electronic and thermal Energies -1088.347611 Eh
Sum of electronic and thermal Enthalpies -1088.346667 Eh
Sum of electronic and thermal Free Energies -1088.427804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0857 0.5396 -0.8320 2.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9816 -117.3699 -141.2910 -1.9060 -3.0212 3.9405

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