GENERAL INFO

Title: 000194032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115649
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: -480.329191874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 0.4392 -1.2323 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1735 -54.5654 -66.8289 1.9233 0.6455 -3.2524

JOB |

Energies

Energy Value Units
SCF Done: -480.329175134 Eh
Zero-point correction 0.214766 Eh
Thermal correction to Energy 0.227472 Eh
Thermal correction to Enthalpy 0.228416 Eh
Thermal correction to Gibbs Free Energy 0.175943 Eh
Sum of electronic and zero-point Energies -480.114409 Eh
Sum of electronic and thermal Energies -480.101703 Eh
Sum of electronic and thermal Enthalpies -480.100759 Eh
Sum of electronic and thermal Free Energies -480.153232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5688 0.7330 0.8250 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3016 -54.1499 -67.0784 -2.2252 1.4437 -1.5331

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