GENERAL INFO

Title: 000144473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.343500831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5999 -0.4156 1.0754 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3771 -70.6502 -75.9950 7.3229 0.5530 -1.5009

JOB |

Energies

Energy Value Units
SCF Done: -519.343490844 Eh
Zero-point correction 0.227003 Eh
Thermal correction to Energy 0.239773 Eh
Thermal correction to Enthalpy 0.240717 Eh
Thermal correction to Gibbs Free Energy 0.188815 Eh
Sum of electronic and zero-point Energies -519.116488 Eh
Sum of electronic and thermal Energies -519.103718 Eh
Sum of electronic and thermal Enthalpies -519.102774 Eh
Sum of electronic and thermal Free Energies -519.154676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5860 -0.4942 1.0755 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7155 -70.7599 -76.0954 7.2382 0.7788 -1.2584

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