GENERAL INFO

Title: 000061055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 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: -460.417313914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 0.9630 -1.6380 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7117 -57.7464 -64.7900 -1.5959 -8.4661 3.7148

JOB |

Energies

Energy Value Units
SCF Done: -460.417282494 Eh
Zero-point correction 0.231339 Eh
Thermal correction to Energy 0.242395 Eh
Thermal correction to Enthalpy 0.243339 Eh
Thermal correction to Gibbs Free Energy 0.194154 Eh
Sum of electronic and zero-point Energies -460.185943 Eh
Sum of electronic and thermal Energies -460.174888 Eh
Sum of electronic and thermal Enthalpies -460.173943 Eh
Sum of electronic and thermal Free Energies -460.223129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3680 -0.8534 1.6918 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8608 -57.2896 -65.2582 2.0029 8.2372 3.3452

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