GENERAL INFO

Title: 000249719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO2
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: -442.233913460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3298 -0.4098 -2.0967 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2161 -59.7530 -50.7197 -3.1034 0.7017 -3.1458

JOB |

Energies

Energy Value Units
SCF Done: -442.233908735 Eh
Zero-point correction 0.210223 Eh
Thermal correction to Energy 0.222317 Eh
Thermal correction to Enthalpy 0.223261 Eh
Thermal correction to Gibbs Free Energy 0.171338 Eh
Sum of electronic and zero-point Energies -442.023686 Eh
Sum of electronic and thermal Energies -442.011592 Eh
Sum of electronic and thermal Enthalpies -442.010648 Eh
Sum of electronic and thermal Free Energies -442.062571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2776 0.4614 2.0935 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2402 -59.8557 -50.3954 3.0246 -1.3456 -2.8635

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