GENERAL INFO

Title: 000244151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.204011242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 1.3654 -1.5866 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3402 -91.0662 -103.8727 -15.2129 5.2423 11.3189

JOB |

Energies

Energy Value Units
SCF Done: -803.203990413 Eh
Zero-point correction 0.295340 Eh
Thermal correction to Energy 0.313926 Eh
Thermal correction to Enthalpy 0.314870 Eh
Thermal correction to Gibbs Free Energy 0.248191 Eh
Sum of electronic and zero-point Energies -802.908650 Eh
Sum of electronic and thermal Energies -802.890065 Eh
Sum of electronic and thermal Enthalpies -802.889121 Eh
Sum of electronic and thermal Free Energies -802.955800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 -0.8372 1.8061 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1828 -82.5921 -106.7423 0.8680 -9.2568 5.2418

Report data Creative Commons License
This HTML file Creative Commons License