GENERAL INFO

Title: 000047645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -902.482565430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4343 2.7031 0.6651 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7161 -110.3577 -127.2750 9.5768 7.7230 -2.4354

JOB |

Energies

Energy Value Units
SCF Done: -902.482555465 Eh
Zero-point correction 0.347946 Eh
Thermal correction to Energy 0.367777 Eh
Thermal correction to Enthalpy 0.368721 Eh
Thermal correction to Gibbs Free Energy 0.299310 Eh
Sum of electronic and zero-point Energies -902.134610 Eh
Sum of electronic and thermal Energies -902.114779 Eh
Sum of electronic and thermal Enthalpies -902.113834 Eh
Sum of electronic and thermal Free Energies -902.183245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4141 2.7342 -0.6084 3.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8510 -109.9380 -127.8393 -9.0949 7.5709 2.5030

Report data Creative Commons License
This HTML file Creative Commons License