GENERAL INFO

Title: 000045257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -941.989593221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 0.1349 -0.8925 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8858 -121.6871 -128.4682 14.0534 -1.8365 -1.2124

JOB |

Energies

Energy Value Units
SCF Done: -941.989588125 Eh
Zero-point correction 0.391964 Eh
Thermal correction to Energy 0.413161 Eh
Thermal correction to Enthalpy 0.414105 Eh
Thermal correction to Gibbs Free Energy 0.339686 Eh
Sum of electronic and zero-point Energies -941.597624 Eh
Sum of electronic and thermal Energies -941.576427 Eh
Sum of electronic and thermal Enthalpies -941.575483 Eh
Sum of electronic and thermal Free Energies -941.649902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4103 0.1718 0.8858 1.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3968 -121.7311 -128.5897 -13.9872 -1.2708 0.8613

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