GENERAL INFO

Title: 000273669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N
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: -674.927372009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3677 2.0242 -0.3168 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9366 -102.5054 -102.8118 -4.4130 1.5970 0.3205

JOB |

Energies

Energy Value Units
SCF Done: -674.927363221 Eh
Zero-point correction 0.310483 Eh
Thermal correction to Energy 0.323755 Eh
Thermal correction to Enthalpy 0.324699 Eh
Thermal correction to Gibbs Free Energy 0.271736 Eh
Sum of electronic and zero-point Energies -674.616881 Eh
Sum of electronic and thermal Energies -674.603609 Eh
Sum of electronic and thermal Enthalpies -674.602664 Eh
Sum of electronic and thermal Free Energies -674.655627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3013 2.0968 -0.3337 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2223 -102.9690 -102.8225 -4.4822 1.6495 0.3974

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