GENERAL INFO

Title: 000077392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -404.004178945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8080 4.2444 0.1604 4.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7574 -62.9485 -54.5084 -4.6225 -0.1946 0.1257

JOB |

Energies

Energy Value Units
SCF Done: -404.004165891 Eh
Zero-point correction 0.191554 Eh
Thermal correction to Energy 0.201357 Eh
Thermal correction to Enthalpy 0.202301 Eh
Thermal correction to Gibbs Free Energy 0.156204 Eh
Sum of electronic and zero-point Energies -403.812612 Eh
Sum of electronic and thermal Energies -403.802809 Eh
Sum of electronic and thermal Enthalpies -403.801865 Eh
Sum of electronic and thermal Free Energies -403.847962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -4.2697 0.4078 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3136 -63.9938 -54.5394 -4.1665 0.4387 0.4989

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