GENERAL INFO

Title: 000176904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 5
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: -1088.62353101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4375 0.8512 -2.9231 3.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4912 -122.0760 -133.1027 2.0780 -10.5449 9.2603

JOB |

Energies

Energy Value Units
SCF Done: -1088.62350515 Eh
Zero-point correction 0.328054 Eh
Thermal correction to Energy 0.351019 Eh
Thermal correction to Enthalpy 0.351963 Eh
Thermal correction to Gibbs Free Energy 0.274085 Eh
Sum of electronic and zero-point Energies -1088.295451 Eh
Sum of electronic and thermal Energies -1088.272486 Eh
Sum of electronic and thermal Enthalpies -1088.271542 Eh
Sum of electronic and thermal Free Energies -1088.349420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4598 0.2848 3.0274 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5241 -119.1229 -136.2846 0.0157 -10.0333 -7.0857

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