GENERAL INFO

Title: 000078529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.106423785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5443 -0.1856 4.1431 4.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4911 -53.8966 -61.8551 -0.0764 -3.1196 1.2698

JOB |

Energies

Energy Value Units
SCF Done: -405.106417167 Eh
Zero-point correction 0.214840 Eh
Thermal correction to Energy 0.224184 Eh
Thermal correction to Enthalpy 0.225129 Eh
Thermal correction to Gibbs Free Energy 0.181436 Eh
Sum of electronic and zero-point Energies -404.891577 Eh
Sum of electronic and thermal Energies -404.882233 Eh
Sum of electronic and thermal Enthalpies -404.881289 Eh
Sum of electronic and thermal Free Energies -404.924981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 0.0638 -4.1508 4.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4245 -53.8270 -62.1453 0.1703 2.9590 1.1590

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