GENERAL INFO

Title: 000179559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 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: -687.580801256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7334 -0.3154 -4.0191 4.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9742 -99.8059 -96.1865 -8.4583 -8.9282 -4.7114

JOB |

Energies

Energy Value Units
SCF Done: -687.580793322 Eh
Zero-point correction 0.240961 Eh
Thermal correction to Energy 0.255318 Eh
Thermal correction to Enthalpy 0.256263 Eh
Thermal correction to Gibbs Free Energy 0.199245 Eh
Sum of electronic and zero-point Energies -687.339832 Eh
Sum of electronic and thermal Energies -687.325475 Eh
Sum of electronic and thermal Enthalpies -687.324531 Eh
Sum of electronic and thermal Free Energies -687.381548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 0.5301 4.0090 4.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7291 -100.5253 -96.0117 8.9828 8.4223 -5.1245

Report data Creative Commons License
This HTML file Creative Commons License