GENERAL INFO

Title: 000157094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -709.575351868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 2.4621 1.4290 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4432 -86.5167 -95.6874 -3.4781 7.8310 -0.8141

JOB |

Energies

Energy Value Units
SCF Done: -709.575335181 Eh
Zero-point correction 0.259700 Eh
Thermal correction to Energy 0.274219 Eh
Thermal correction to Enthalpy 0.275164 Eh
Thermal correction to Gibbs Free Energy 0.216669 Eh
Sum of electronic and zero-point Energies -709.315635 Eh
Sum of electronic and thermal Energies -709.301116 Eh
Sum of electronic and thermal Enthalpies -709.300172 Eh
Sum of electronic and thermal Free Energies -709.358666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9702 2.5021 -1.3636 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6060 -87.0117 -96.3531 3.4757 8.3595 1.0212

Report data Creative Commons License
This HTML file Creative Commons License