GENERAL INFO

Title: 000062787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
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: -633.705505555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0688 0.9867 0.2681 1.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7960 -61.5705 -86.4006 1.2384 -3.1027 -4.6027

JOB |

Energies

Energy Value Units
SCF Done: -633.705575270 Eh
Zero-point correction 0.261046 Eh
Thermal correction to Energy 0.276565 Eh
Thermal correction to Enthalpy 0.277509 Eh
Thermal correction to Gibbs Free Energy 0.218191 Eh
Sum of electronic and zero-point Energies -633.444529 Eh
Sum of electronic and thermal Energies -633.429011 Eh
Sum of electronic and thermal Enthalpies -633.428066 Eh
Sum of electronic and thermal Free Energies -633.487384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -0.9428 0.3429 1.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3346 -62.4337 -87.1603 6.1507 3.4983 2.1897

Report data Creative Commons License
This HTML file Creative Commons License