GENERAL INFO

Title: 000062069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44555
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: -402.781574657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7987 -1.4110 -0.3701 1.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6872 -57.0913 -54.7933 -0.9092 -1.3515 -0.3867

JOB |

Energies

Energy Value Units
SCF Done: -402.781567473 Eh
Zero-point correction 0.166183 Eh
Thermal correction to Energy 0.175660 Eh
Thermal correction to Enthalpy 0.176604 Eh
Thermal correction to Gibbs Free Energy 0.131093 Eh
Sum of electronic and zero-point Energies -402.615385 Eh
Sum of electronic and thermal Energies -402.605908 Eh
Sum of electronic and thermal Enthalpies -402.604963 Eh
Sum of electronic and thermal Free Energies -402.650474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 1.4828 0.1367 1.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7593 -57.0645 -54.7529 1.6294 1.1074 -0.0173

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