GENERAL INFO

Title: 000207653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.289058985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1049 -0.8337 2.8855 3.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5704 -62.8481 -60.9771 -1.3776 5.4161 -0.4333

JOB |

Energies

Energy Value Units
SCF Done: -480.289045408 Eh
Zero-point correction 0.214961 Eh
Thermal correction to Energy 0.227830 Eh
Thermal correction to Enthalpy 0.228774 Eh
Thermal correction to Gibbs Free Energy 0.173993 Eh
Sum of electronic and zero-point Energies -480.074085 Eh
Sum of electronic and thermal Energies -480.061215 Eh
Sum of electronic and thermal Enthalpies -480.060271 Eh
Sum of electronic and thermal Free Energies -480.115052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9844 -3.0579 -0.4037 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3471 -61.6563 -63.0126 -6.2774 -0.8310 -0.2333

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