GENERAL INFO

Title: 000058824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -940.773012855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8406 1.1450 -0.0251 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8995 -118.3818 -126.5515 -0.0778 0.6482 0.7885

JOB |

Energies

Energy Value Units
SCF Done: -940.773027972 Eh
Zero-point correction 0.366274 Eh
Thermal correction to Energy 0.387676 Eh
Thermal correction to Enthalpy 0.388620 Eh
Thermal correction to Gibbs Free Energy 0.314125 Eh
Sum of electronic and zero-point Energies -940.406754 Eh
Sum of electronic and thermal Energies -940.385352 Eh
Sum of electronic and thermal Enthalpies -940.384408 Eh
Sum of electronic and thermal Free Energies -940.458903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8355 -1.1552 0.0824 3.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6515 -118.2337 -126.4386 0.2531 -1.1883 0.9703

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