GENERAL INFO

Title: 000268511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
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: -672.573442936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9092 -1.3185 0.0270 3.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7011 -85.1570 -105.9203 3.0012 0.0211 0.3138

JOB |

Energies

Energy Value Units
SCF Done: -672.573447563 Eh
Zero-point correction 0.265910 Eh
Thermal correction to Energy 0.278623 Eh
Thermal correction to Enthalpy 0.279568 Eh
Thermal correction to Gibbs Free Energy 0.227293 Eh
Sum of electronic and zero-point Energies -672.307537 Eh
Sum of electronic and thermal Energies -672.294824 Eh
Sum of electronic and thermal Enthalpies -672.293880 Eh
Sum of electronic and thermal Free Energies -672.346154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8903 1.3594 -0.0292 3.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4868 -84.9824 -105.9212 -2.9078 -0.0200 0.2717

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