GENERAL INFO

Title: 000078418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -364.713002083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 1.0286 -0.6474 1.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8246 -54.7377 -48.1340 -2.5099 2.1386 1.5217

JOB |

Energies

Energy Value Units
SCF Done: -364.713007145 Eh
Zero-point correction 0.162770 Eh
Thermal correction to Energy 0.171519 Eh
Thermal correction to Enthalpy 0.172464 Eh
Thermal correction to Gibbs Free Energy 0.128416 Eh
Sum of electronic and zero-point Energies -364.550238 Eh
Sum of electronic and thermal Energies -364.541488 Eh
Sum of electronic and thermal Enthalpies -364.540544 Eh
Sum of electronic and thermal Free Energies -364.584592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7419 1.2018 0.2024 1.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7456 -54.8877 -48.0427 3.3011 0.9289 1.1602

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