GENERAL INFO

Title: 000048714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30135
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: -520.561869480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4080 0.8299 0.3730 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0414 -72.3361 -70.3228 -5.4095 1.1650 -2.5512

JOB |

Energies

Energy Value Units
SCF Done: -520.561931051 Eh
Zero-point correction 0.254926 Eh
Thermal correction to Energy 0.266665 Eh
Thermal correction to Enthalpy 0.267609 Eh
Thermal correction to Gibbs Free Energy 0.218688 Eh
Sum of electronic and zero-point Energies -520.307005 Eh
Sum of electronic and thermal Energies -520.295266 Eh
Sum of electronic and thermal Enthalpies -520.294322 Eh
Sum of electronic and thermal Free Energies -520.343243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3796 1.0312 0.1220 4.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7441 -73.2704 -70.0170 -5.9892 2.4775 -1.9992

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