GENERAL INFO

Title: 000110597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -938.411956310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8728 -3.7850 -3.2905 5.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0875 -112.0382 -123.2819 4.7241 0.0495 4.3794

JOB |

Energies

Energy Value Units
SCF Done: -938.411928207 Eh
Zero-point correction 0.322573 Eh
Thermal correction to Energy 0.343397 Eh
Thermal correction to Enthalpy 0.344341 Eh
Thermal correction to Gibbs Free Energy 0.272112 Eh
Sum of electronic and zero-point Energies -938.089356 Eh
Sum of electronic and thermal Energies -938.068531 Eh
Sum of electronic and thermal Enthalpies -938.067587 Eh
Sum of electronic and thermal Free Energies -938.139817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2358 4.9188 2.0532 5.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4459 -111.1465 -125.9623 -3.0017 0.4274 -0.6532

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