GENERAL INFO

Title: 000062451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -524.040432192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2534 -1.4857 4.2423 4.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1317 -76.8303 -82.2817 -5.1009 15.9485 3.1624

JOB |

Energies

Energy Value Units
SCF Done: -524.040401397 Eh
Zero-point correction 0.317168 Eh
Thermal correction to Energy 0.333314 Eh
Thermal correction to Enthalpy 0.334258 Eh
Thermal correction to Gibbs Free Energy 0.272019 Eh
Sum of electronic and zero-point Energies -523.723234 Eh
Sum of electronic and thermal Energies -523.707088 Eh
Sum of electronic and thermal Enthalpies -523.706143 Eh
Sum of electronic and thermal Free Energies -523.768382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3134 -1.2424 -4.3159 4.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6591 -76.4455 -83.3284 4.1949 16.2033 -2.8461

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