GENERAL INFO

Title: 000186852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 3
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: -992.555882159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5326 -3.4747 -4.7499 6.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1181 -122.0864 -130.7802 -3.0056 -5.5190 4.4707

JOB |

Energies

Energy Value Units
SCF Done: -992.555850908 Eh
Zero-point correction 0.317880 Eh
Thermal correction to Energy 0.338377 Eh
Thermal correction to Enthalpy 0.339321 Eh
Thermal correction to Gibbs Free Energy 0.266774 Eh
Sum of electronic and zero-point Energies -992.237971 Eh
Sum of electronic and thermal Energies -992.217474 Eh
Sum of electronic and thermal Enthalpies -992.216530 Eh
Sum of electronic and thermal Free Energies -992.289077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8892 -4.0212 -3.9770 6.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8473 -121.4538 -130.4170 -3.5514 -4.9299 3.5745

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