GENERAL INFO

Title: 000107221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 2
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: -479.072844716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 0.7215 0.2361 0.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5814 -59.5455 -66.1547 1.1330 -4.9537 2.5595

JOB |

Energies

Energy Value Units
SCF Done: -479.072844865 Eh
Zero-point correction 0.192126 Eh
Thermal correction to Energy 0.203885 Eh
Thermal correction to Enthalpy 0.204830 Eh
Thermal correction to Gibbs Free Energy 0.153233 Eh
Sum of electronic and zero-point Energies -478.880719 Eh
Sum of electronic and thermal Energies -478.868959 Eh
Sum of electronic and thermal Enthalpies -478.868015 Eh
Sum of electronic and thermal Free Energies -478.919612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 -0.7177 0.2534 0.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3988 -59.5974 -66.3368 1.0223 4.5182 -2.6819

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