GENERAL INFO

Title: 000294448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O2
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: -767.520323434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4819 -1.5446 2.2693 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8642 -99.4397 -96.6082 -5.0330 -0.4524 2.4458

JOB |

Energies

Energy Value Units
SCF Done: -767.520282774 Eh
Zero-point correction 0.329693 Eh
Thermal correction to Energy 0.350254 Eh
Thermal correction to Enthalpy 0.351198 Eh
Thermal correction to Gibbs Free Energy 0.277658 Eh
Sum of electronic and zero-point Energies -767.190589 Eh
Sum of electronic and thermal Energies -767.170029 Eh
Sum of electronic and thermal Enthalpies -767.169085 Eh
Sum of electronic and thermal Free Energies -767.242625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 -2.0190 1.9032 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1218 -95.5568 -100.7151 -2.2768 1.5577 2.3387

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