GENERAL INFO

Title: 000240914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3
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: -940.780509169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7130 2.0094 1.7259 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2304 -135.3386 -117.1289 1.5461 -3.6061 12.3316

JOB |

Energies

Energy Value Units
SCF Done: -940.780466611 Eh
Zero-point correction 0.366381 Eh
Thermal correction to Energy 0.388106 Eh
Thermal correction to Enthalpy 0.389051 Eh
Thermal correction to Gibbs Free Energy 0.314834 Eh
Sum of electronic and zero-point Energies -940.414085 Eh
Sum of electronic and thermal Energies -940.392360 Eh
Sum of electronic and thermal Enthalpies -940.391416 Eh
Sum of electronic and thermal Free Energies -940.465632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8679 -1.3808 2.0605 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0482 -128.1645 -124.9086 0.7488 -1.7842 -15.4488

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