GENERAL INFO

Title: 000040748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -804.145170494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5075 -0.5733 -0.0644 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3931 -120.3358 -112.1615 20.0375 0.7788 1.2768

JOB |

Energies

Energy Value Units
SCF Done: -804.145174428 Eh
Zero-point correction 0.305947 Eh
Thermal correction to Energy 0.321900 Eh
Thermal correction to Enthalpy 0.322844 Eh
Thermal correction to Gibbs Free Energy 0.263337 Eh
Sum of electronic and zero-point Energies -803.839228 Eh
Sum of electronic and thermal Energies -803.823275 Eh
Sum of electronic and thermal Enthalpies -803.822330 Eh
Sum of electronic and thermal Free Energies -803.881837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5090 -0.5569 0.0949 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0978 -120.1598 -112.1710 -19.9549 0.9916 -1.1088

Report data Creative Commons License
This HTML file Creative Commons License