GENERAL INFO

Title: 000018502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -402.791851895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2891 -0.0003 2.2111 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5782 -52.9334 -53.9244 -0.0057 5.0815 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -402.791849462 Eh
Zero-point correction 0.170104 Eh
Thermal correction to Energy 0.177980 Eh
Thermal correction to Enthalpy 0.178924 Eh
Thermal correction to Gibbs Free Energy 0.137269 Eh
Sum of electronic and zero-point Energies -402.621745 Eh
Sum of electronic and thermal Energies -402.613869 Eh
Sum of electronic and thermal Enthalpies -402.612925 Eh
Sum of electronic and thermal Free Energies -402.654580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5678 -0.0001 1.7275 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3883 -52.9324 -52.5300 -0.0003 3.1945 0.0000

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