GENERAL INFO

Title: 000298984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N
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: -676.122011173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7926 0.9130 0.3861 1.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0855 -116.6551 -93.0148 -1.5206 1.0408 1.0886

JOB |

Energies

Energy Value Units
SCF Done: -676.121980199 Eh
Zero-point correction 0.328673 Eh
Thermal correction to Energy 0.345639 Eh
Thermal correction to Enthalpy 0.346583 Eh
Thermal correction to Gibbs Free Energy 0.283178 Eh
Sum of electronic and zero-point Energies -675.793307 Eh
Sum of electronic and thermal Energies -675.776341 Eh
Sum of electronic and thermal Enthalpies -675.775397 Eh
Sum of electronic and thermal Free Energies -675.838803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9056 -0.2363 -0.8577 1.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8872 -105.3525 -102.8491 4.9001 3.2215 -11.1760

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