GENERAL INFO

Title: 000085580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -484.847453131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2951 -2.0520 1.0977 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4319 -72.0222 -70.4898 -5.1879 6.9973 2.3200

JOB |

Energies

Energy Value Units
SCF Done: -484.847441832 Eh
Zero-point correction 0.290121 Eh
Thermal correction to Energy 0.305442 Eh
Thermal correction to Enthalpy 0.306386 Eh
Thermal correction to Gibbs Free Energy 0.245833 Eh
Sum of electronic and zero-point Energies -484.557321 Eh
Sum of electronic and thermal Energies -484.542000 Eh
Sum of electronic and thermal Enthalpies -484.541056 Eh
Sum of electronic and thermal Free Energies -484.601609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3105 2.0005 1.1849 2.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3059 -71.9211 -70.8122 -4.8171 -7.1545 -2.4824

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