GENERAL INFO

Title: 000005652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2589
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: -941.987052469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8813 1.2569 -0.6349 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2745 -138.2454 -127.8503 4.4160 -1.9782 5.3703

JOB |

Energies

Energy Value Units
SCF Done: -941.986961666 Eh
Zero-point correction 0.386661 Eh
Thermal correction to Energy 0.409546 Eh
Thermal correction to Enthalpy 0.410490 Eh
Thermal correction to Gibbs Free Energy 0.332352 Eh
Sum of electronic and zero-point Energies -941.600300 Eh
Sum of electronic and thermal Energies -941.577416 Eh
Sum of electronic and thermal Enthalpies -941.576471 Eh
Sum of electronic and thermal Free Energies -941.654610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8464 1.3784 -0.3793 1.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8839 -140.0429 -126.1809 3.0771 -1.6425 3.0554

Report data Creative Commons License
This HTML file Creative Commons License