GENERAL INFO

Title: 000201097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119731
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: -479.123106094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 -0.9458 -1.6184 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5498 -59.3630 -63.0808 -6.2957 -2.7400 -4.4685

JOB |

Energies

Energy Value Units
SCF Done: -479.123095983 Eh
Zero-point correction 0.196587 Eh
Thermal correction to Energy 0.206616 Eh
Thermal correction to Enthalpy 0.207560 Eh
Thermal correction to Gibbs Free Energy 0.160254 Eh
Sum of electronic and zero-point Energies -478.926509 Eh
Sum of electronic and thermal Energies -478.916480 Eh
Sum of electronic and thermal Enthalpies -478.915536 Eh
Sum of electronic and thermal Free Energies -478.962842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5314 1.0858 1.3539 2.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0403 -59.6695 -61.2307 6.7235 2.0062 -4.3496

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