GENERAL INFO

Title: 000037575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -479.444785680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5599 1.6954 0.6102 9.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3788 -57.1226 -51.0153 8.4545 1.2126 -0.3210

JOB |

Energies

Energy Value Units
SCF Done: -479.444782766 Eh
Zero-point correction 0.206270 Eh
Thermal correction to Energy 0.218336 Eh
Thermal correction to Enthalpy 0.219280 Eh
Thermal correction to Gibbs Free Energy 0.165355 Eh
Sum of electronic and zero-point Energies -479.238512 Eh
Sum of electronic and thermal Energies -479.226447 Eh
Sum of electronic and thermal Enthalpies -479.225502 Eh
Sum of electronic and thermal Free Energies -479.279428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4413 -1.6981 -0.8375 9.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.5977 -54.5881 -53.7304 7.2873 3.4650 -3.3174

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