GENERAL INFO

Title: 000281691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191753
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: -938.397575331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0338 3.6857 -0.7823 4.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7711 -123.1518 -125.0152 -1.5352 3.8108 -2.8850

JOB |

Energies

Energy Value Units
SCF Done: -938.397563025 Eh
Zero-point correction 0.324594 Eh
Thermal correction to Energy 0.343842 Eh
Thermal correction to Enthalpy 0.344786 Eh
Thermal correction to Gibbs Free Energy 0.276019 Eh
Sum of electronic and zero-point Energies -938.072969 Eh
Sum of electronic and thermal Energies -938.053721 Eh
Sum of electronic and thermal Enthalpies -938.052777 Eh
Sum of electronic and thermal Free Energies -938.121544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9091 3.7692 0.6948 4.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1800 -122.9914 -124.8099 0.3525 5.2225 2.4837

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