GENERAL INFO

Title: 000080661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.708948890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2997 1.6667 -0.0288 7.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8533 -50.1412 -49.8069 2.9761 0.1238 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -406.708943739 Eh
Zero-point correction 0.247708 Eh
Thermal correction to Energy 0.260196 Eh
Thermal correction to Enthalpy 0.261140 Eh
Thermal correction to Gibbs Free Energy 0.207527 Eh
Sum of electronic and zero-point Energies -406.461236 Eh
Sum of electronic and thermal Energies -406.448748 Eh
Sum of electronic and thermal Enthalpies -406.447804 Eh
Sum of electronic and thermal Free Energies -406.501417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2627 -1.2980 -0.0002 7.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1963 -50.1375 -49.8074 -3.9036 -0.0009 0.0039

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