GENERAL INFO

Title: 000084255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -518.371682215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0993 -2.0604 0.1674 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6640 -69.1513 -68.5422 1.1505 -0.0759 0.1765

JOB |

Energies

Energy Value Units
SCF Done: -518.371717108 Eh
Zero-point correction 0.220537 Eh
Thermal correction to Energy 0.233512 Eh
Thermal correction to Enthalpy 0.234456 Eh
Thermal correction to Gibbs Free Energy 0.180676 Eh
Sum of electronic and zero-point Energies -518.151180 Eh
Sum of electronic and thermal Energies -518.138205 Eh
Sum of electronic and thermal Enthalpies -518.137261 Eh
Sum of electronic and thermal Free Energies -518.191041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0148 -2.2262 0.0310 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5338 -69.2343 -68.5215 -0.2913 -0.0425 0.0598

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