GENERAL INFO

Title: 000079678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -672.503614135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 2.7130 2.9493 4.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2134 -104.9348 -99.3837 2.2160 4.6256 -8.8274

JOB |

Energies

Energy Value Units
SCF Done: -672.503561328 Eh
Zero-point correction 0.259606 Eh
Thermal correction to Energy 0.274789 Eh
Thermal correction to Enthalpy 0.275734 Eh
Thermal correction to Gibbs Free Energy 0.216323 Eh
Sum of electronic and zero-point Energies -672.243956 Eh
Sum of electronic and thermal Energies -672.228772 Eh
Sum of electronic and thermal Enthalpies -672.227828 Eh
Sum of electronic and thermal Free Energies -672.287238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0521 -2.4759 -3.1604 4.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7453 -103.4743 -101.4468 -0.5394 -3.7610 -9.5218

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