GENERAL INFO

Title: 000073809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43149
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: -479.148519039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 -3.3398 -0.3624 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2649 -57.6173 -59.7915 3.4506 -0.2868 -0.2921

JOB |

Energies

Energy Value Units
SCF Done: -479.148481851 Eh
Zero-point correction 0.192538 Eh
Thermal correction to Energy 0.204448 Eh
Thermal correction to Enthalpy 0.205392 Eh
Thermal correction to Gibbs Free Energy 0.153893 Eh
Sum of electronic and zero-point Energies -478.955943 Eh
Sum of electronic and thermal Energies -478.944034 Eh
Sum of electronic and thermal Enthalpies -478.943090 Eh
Sum of electronic and thermal Free Energies -478.994589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9507 -3.2247 -0.4507 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9380 -59.1007 -59.8945 5.0981 -0.7731 -0.1646

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