GENERAL INFO

Title: 000243042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3
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: -938.413985675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2318 2.0409 -1.6805 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8830 -132.7708 -122.4643 2.1047 4.5266 -9.2009

JOB |

Energies

Energy Value Units
SCF Done: -938.413951946 Eh
Zero-point correction 0.325587 Eh
Thermal correction to Energy 0.344289 Eh
Thermal correction to Enthalpy 0.345233 Eh
Thermal correction to Gibbs Free Energy 0.277748 Eh
Sum of electronic and zero-point Energies -938.088365 Eh
Sum of electronic and thermal Energies -938.069663 Eh
Sum of electronic and thermal Enthalpies -938.068719 Eh
Sum of electronic and thermal Free Energies -938.136204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 -2.1406 -1.5280 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4924 -130.4528 -123.7759 3.5428 -6.0849 9.4589

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