GENERAL INFO

Title: 000090191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 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: -444.199495010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 1.7696 -0.4539 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1130 -66.0325 -70.2439 -2.0052 -0.0888 0.8910

JOB |

Energies

Energy Value Units
SCF Done: -444.199480225 Eh
Zero-point correction 0.225355 Eh
Thermal correction to Energy 0.237214 Eh
Thermal correction to Enthalpy 0.238158 Eh
Thermal correction to Gibbs Free Energy 0.185952 Eh
Sum of electronic and zero-point Energies -443.974125 Eh
Sum of electronic and thermal Energies -443.962266 Eh
Sum of electronic and thermal Enthalpies -443.961322 Eh
Sum of electronic and thermal Free Energies -444.013528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4346 1.6190 0.8101 2.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0022 -65.8192 -70.5092 1.9369 0.4883 0.0070

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