GENERAL INFO

Title: 000232927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO
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: -827.375955563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6603 -0.5714 0.4696 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9074 -110.1556 -120.8872 10.0600 0.6092 6.0821

JOB |

Energies

Energy Value Units
SCF Done: -827.375898204 Eh
Zero-point correction 0.339167 Eh
Thermal correction to Energy 0.359852 Eh
Thermal correction to Enthalpy 0.360796 Eh
Thermal correction to Gibbs Free Energy 0.287567 Eh
Sum of electronic and zero-point Energies -827.036731 Eh
Sum of electronic and thermal Energies -827.016046 Eh
Sum of electronic and thermal Enthalpies -827.015102 Eh
Sum of electronic and thermal Free Energies -827.088331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 0.4427 -0.5876 0.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7005 -108.0340 -123.1137 -9.8030 2.1763 2.6300

Report data Creative Commons License
This HTML file Creative Commons License