GENERAL INFO

Title: 000097503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.359803163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7125 1.4951 1.5722 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3900 -58.7655 -55.6983 3.9335 1.2301 0.7702

JOB |

Energies

Energy Value Units
SCF Done: -406.359806086 Eh
Zero-point correction 0.232208 Eh
Thermal correction to Energy 0.244539 Eh
Thermal correction to Enthalpy 0.245483 Eh
Thermal correction to Gibbs Free Energy 0.194312 Eh
Sum of electronic and zero-point Energies -406.127598 Eh
Sum of electronic and thermal Energies -406.115268 Eh
Sum of electronic and thermal Enthalpies -406.114323 Eh
Sum of electronic and thermal Free Energies -406.165494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 1.9290 -1.0747 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2933 -58.1828 -56.5382 -4.2410 0.1834 -1.3134

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