GENERAL INFO

Title: 000044524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -520.488787945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 0.7312 1.1816 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0400 -70.1424 -77.7143 -0.6565 -0.7115 0.5896

JOB |

Energies

Energy Value Units
SCF Done: -520.488776203 Eh
Zero-point correction 0.251029 Eh
Thermal correction to Energy 0.264611 Eh
Thermal correction to Enthalpy 0.265555 Eh
Thermal correction to Gibbs Free Energy 0.207189 Eh
Sum of electronic and zero-point Energies -520.237747 Eh
Sum of electronic and thermal Energies -520.224166 Eh
Sum of electronic and thermal Enthalpies -520.223221 Eh
Sum of electronic and thermal Free Energies -520.281587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2607 0.7363 1.1725 1.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1088 -70.1469 -77.7606 -0.4848 -0.3316 0.5123

Report data Creative Commons License
This HTML file Creative Commons License