GENERAL INFO

Title: 000043331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1075.77663387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6180 0.8986 -0.7039 1.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6677 -140.5409 -146.8064 -10.9716 5.5344 -1.5625

JOB |

Energies

Energy Value Units
SCF Done: -1075.77660985 Eh
Zero-point correction 0.464196 Eh
Thermal correction to Energy 0.489011 Eh
Thermal correction to Enthalpy 0.489955 Eh
Thermal correction to Gibbs Free Energy 0.406398 Eh
Sum of electronic and zero-point Energies -1075.312414 Eh
Sum of electronic and thermal Energies -1075.287599 Eh
Sum of electronic and thermal Enthalpies -1075.286655 Eh
Sum of electronic and thermal Free Energies -1075.370212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6267 1.0224 -0.4967 1.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4931 -140.3142 -147.2381 -11.5476 3.2669 -0.0717

Report data Creative Commons License
This HTML file Creative Commons License