GENERAL INFO

Title: 000265250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166778
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: -676.123671857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8633 0.0001 -0.0006 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6156 -99.4750 -100.2952 0.0010 -0.0007 -1.8594

JOB |

Energies

Energy Value Units
SCF Done: -676.123682373 Eh
Zero-point correction 0.325209 Eh
Thermal correction to Energy 0.343399 Eh
Thermal correction to Enthalpy 0.344343 Eh
Thermal correction to Gibbs Free Energy 0.278318 Eh
Sum of electronic and zero-point Energies -675.798473 Eh
Sum of electronic and thermal Energies -675.780283 Eh
Sum of electronic and thermal Enthalpies -675.779339 Eh
Sum of electronic and thermal Free Energies -675.845364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8634 0.0025 0.0001 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7609 -99.2983 -100.4720 -0.0035 -0.0032 1.8115

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