GENERAL INFO

Title: 000111593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -710.985402701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2166 2.2812 0.8295 4.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6709 -74.0630 -94.2681 1.8255 -7.0638 -1.2056

JOB |

Energies

Energy Value Units
SCF Done: -710.985389312 Eh
Zero-point correction 0.281566 Eh
Thermal correction to Energy 0.295202 Eh
Thermal correction to Enthalpy 0.296146 Eh
Thermal correction to Gibbs Free Energy 0.241168 Eh
Sum of electronic and zero-point Energies -710.703823 Eh
Sum of electronic and thermal Energies -710.690187 Eh
Sum of electronic and thermal Enthalpies -710.689243 Eh
Sum of electronic and thermal Free Energies -710.744221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4996 1.9358 -0.7222 4.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2005 -74.4126 -94.3322 -0.9775 -7.0193 1.2032

Report data Creative Commons License
This HTML file Creative Commons License