GENERAL INFO

Title: 000283073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.117643011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3636 -1.2808 -0.7124 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0186 -120.1568 -96.0131 3.7692 -0.1479 -1.6824

JOB |

Energies

Energy Value Units
SCF Done: -749.117621740 Eh
Zero-point correction 0.305126 Eh
Thermal correction to Energy 0.320406 Eh
Thermal correction to Enthalpy 0.321350 Eh
Thermal correction to Gibbs Free Energy 0.263049 Eh
Sum of electronic and zero-point Energies -748.812496 Eh
Sum of electronic and thermal Energies -748.797215 Eh
Sum of electronic and thermal Enthalpies -748.796271 Eh
Sum of electronic and thermal Free Energies -748.854572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 -1.3461 0.6059 2.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7303 -120.3841 -95.8791 -3.3831 -0.3696 0.2147

Report data Creative Commons License
This HTML file Creative Commons License