GENERAL INFO

Title: 000138320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72229
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: -402.742669214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3764 -0.8770 -0.0930 10.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2534 -47.4708 -57.9952 3.3198 -0.6073 -0.1731

JOB |

Energies

Energy Value Units
SCF Done: -402.742667929 Eh
Zero-point correction 0.165271 Eh
Thermal correction to Energy 0.176066 Eh
Thermal correction to Enthalpy 0.177010 Eh
Thermal correction to Gibbs Free Energy 0.128329 Eh
Sum of electronic and zero-point Energies -402.577397 Eh
Sum of electronic and thermal Energies -402.566602 Eh
Sum of electronic and thermal Enthalpies -402.565658 Eh
Sum of electronic and thermal Free Energies -402.614339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3714 -0.9381 0.0411 10.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0798 -47.5015 -58.0024 -3.5435 -0.5492 0.1697

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