GENERAL INFO

Title: 000037474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 1
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: -868.993459540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8872 1.2569 -1.2995 2.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5119 -123.6880 -127.6715 -1.7406 -2.4543 4.5243

JOB |

Energies

Energy Value Units
SCF Done: -868.993443498 Eh
Zero-point correction 0.421339 Eh
Thermal correction to Energy 0.439407 Eh
Thermal correction to Enthalpy 0.440351 Eh
Thermal correction to Gibbs Free Energy 0.375986 Eh
Sum of electronic and zero-point Energies -868.572104 Eh
Sum of electronic and thermal Energies -868.554036 Eh
Sum of electronic and thermal Enthalpies -868.553092 Eh
Sum of electronic and thermal Free Energies -868.617457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8208 -1.2714 1.3292 2.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2542 -123.5641 -127.7869 1.4511 2.8030 4.2994

Report data Creative Commons License
This HTML file Creative Commons License