GENERAL INFO

Title: 000150501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 2
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: -878.167149672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0258 0.0003 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5071 -102.6396 -119.7099 -0.0022 7.3118 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -878.167150254 Eh
Zero-point correction 0.285187 Eh
Thermal correction to Energy 0.303561 Eh
Thermal correction to Enthalpy 0.304505 Eh
Thermal correction to Gibbs Free Energy 0.238702 Eh
Sum of electronic and zero-point Energies -877.881963 Eh
Sum of electronic and thermal Energies -877.863590 Eh
Sum of electronic and thermal Enthalpies -877.862645 Eh
Sum of electronic and thermal Free Energies -877.928448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0259 -0.0003 3.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9439 -102.0889 -120.2739 0.0025 -7.5861 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License