GENERAL INFO

Title: 000044818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -522.691975324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1340 0.2523 -0.6365 1.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2157 -77.3278 -78.3543 -5.5024 0.5494 0.8857

JOB |

Energies

Energy Value Units
SCF Done: -522.691914413 Eh
Zero-point correction 0.281970 Eh
Thermal correction to Energy 0.295469 Eh
Thermal correction to Enthalpy 0.296413 Eh
Thermal correction to Gibbs Free Energy 0.241230 Eh
Sum of electronic and zero-point Energies -522.409944 Eh
Sum of electronic and thermal Energies -522.396446 Eh
Sum of electronic and thermal Enthalpies -522.395501 Eh
Sum of electronic and thermal Free Energies -522.450684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1282 0.2271 -0.6563 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8807 -77.0194 -78.4896 -5.2659 0.7989 0.7947

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