GENERAL INFO

Title: 000299806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2
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: -439.896685101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5963 -0.1274 -0.5378 5.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0062 -56.2450 -54.6512 -0.9296 0.4639 1.6920

JOB |

Energies

Energy Value Units
SCF Done: -439.896680439 Eh
Zero-point correction 0.168546 Eh
Thermal correction to Energy 0.177626 Eh
Thermal correction to Enthalpy 0.178570 Eh
Thermal correction to Gibbs Free Energy 0.134737 Eh
Sum of electronic and zero-point Energies -439.728135 Eh
Sum of electronic and thermal Energies -439.719055 Eh
Sum of electronic and thermal Enthalpies -439.718111 Eh
Sum of electronic and thermal Free Energies -439.761943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5442 0.8205 0.4619 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0636 -57.5058 -53.7571 1.6424 -0.4279 -0.8725

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