GENERAL INFO

Title: 000033063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -955.366790308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5862 6.6513 -1.5021 7.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4680 -132.2117 -127.2423 13.4704 -0.3950 1.1511

JOB |

Energies

Energy Value Units
SCF Done: -955.366797116 Eh
Zero-point correction 0.319606 Eh
Thermal correction to Energy 0.338925 Eh
Thermal correction to Enthalpy 0.339869 Eh
Thermal correction to Gibbs Free Energy 0.268552 Eh
Sum of electronic and zero-point Energies -955.047192 Eh
Sum of electronic and thermal Energies -955.027872 Eh
Sum of electronic and thermal Enthalpies -955.026928 Eh
Sum of electronic and thermal Free Energies -955.098245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4833 -6.8713 -0.0803 7.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3259 -133.2773 -127.3600 -12.6811 0.5353 -2.5350

Report data Creative Commons License
This HTML file Creative Commons License