GENERAL INFO

Title: 000070629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46929
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: -460.424625030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1678 1.0439 1.6217 2.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3449 -61.1473 -66.3456 4.9639 10.5189 -3.8002

JOB |

Energies

Energy Value Units
SCF Done: -460.424659416 Eh
Zero-point correction 0.231624 Eh
Thermal correction to Energy 0.242137 Eh
Thermal correction to Enthalpy 0.243081 Eh
Thermal correction to Gibbs Free Energy 0.195785 Eh
Sum of electronic and zero-point Energies -460.193035 Eh
Sum of electronic and thermal Energies -460.182522 Eh
Sum of electronic and thermal Enthalpies -460.181578 Eh
Sum of electronic and thermal Free Energies -460.228874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0653 1.2172 -1.6348 2.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3010 -61.9831 -66.4062 -5.2012 9.9735 4.6095

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