GENERAL INFO

Title: 000076632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -594.452061119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2664 1.9603 -1.4908 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4721 -65.2354 -81.1447 -3.5436 -3.3349 0.8868

JOB |

Energies

Energy Value Units
SCF Done: -594.452053151 Eh
Zero-point correction 0.233784 Eh
Thermal correction to Energy 0.247958 Eh
Thermal correction to Enthalpy 0.248902 Eh
Thermal correction to Gibbs Free Energy 0.192853 Eh
Sum of electronic and zero-point Energies -594.218269 Eh
Sum of electronic and thermal Energies -594.204096 Eh
Sum of electronic and thermal Enthalpies -594.203151 Eh
Sum of electronic and thermal Free Energies -594.259200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3238 1.8526 1.5766 2.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1222 -65.1111 -80.7947 4.0103 -2.9670 0.2752

Report data Creative Commons License
This HTML file Creative Commons License