GENERAL INFO

Title: 000110460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -635.126458421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9508 0.6766 0.6781 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5220 -82.1182 -79.6201 1.5326 2.7452 1.3951

JOB |

Energies

Energy Value Units
SCF Done: -635.126435030 Eh
Zero-point correction 0.294464 Eh
Thermal correction to Energy 0.310914 Eh
Thermal correction to Enthalpy 0.311858 Eh
Thermal correction to Gibbs Free Energy 0.254192 Eh
Sum of electronic and zero-point Energies -634.831971 Eh
Sum of electronic and thermal Energies -634.815521 Eh
Sum of electronic and thermal Enthalpies -634.814577 Eh
Sum of electronic and thermal Free Energies -634.872243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5347 2.1780 -0.3440 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9434 -82.9996 -79.5818 -1.9960 2.7322 -0.9175

Report data Creative Commons License
This HTML file Creative Commons License