GENERAL INFO

Title: 000048269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30515
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: -941.994703714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1814 0.4995 -0.5835 1.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9152 -126.6741 -125.1632 -2.9561 -7.9166 8.6288

JOB |

Energies

Energy Value Units
SCF Done: -941.994640679 Eh
Zero-point correction 0.390916 Eh
Thermal correction to Energy 0.412330 Eh
Thermal correction to Enthalpy 0.413274 Eh
Thermal correction to Gibbs Free Energy 0.335854 Eh
Sum of electronic and zero-point Energies -941.603724 Eh
Sum of electronic and thermal Energies -941.582311 Eh
Sum of electronic and thermal Enthalpies -941.581367 Eh
Sum of electronic and thermal Free Energies -941.658787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2020 -0.4030 -0.6156 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3262 -126.3650 -124.3372 -3.4729 7.3680 -9.3671

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