GENERAL INFO

Title: 000041809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.900757371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2885 1.4376 0.6091 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4669 -123.9241 -127.1265 -4.7733 -1.4332 -0.7849

JOB |

Energies

Energy Value Units
SCF Done: -904.900784675 Eh
Zero-point correction 0.392410 Eh
Thermal correction to Energy 0.412349 Eh
Thermal correction to Enthalpy 0.413294 Eh
Thermal correction to Gibbs Free Energy 0.343543 Eh
Sum of electronic and zero-point Energies -904.508375 Eh
Sum of electronic and thermal Energies -904.488435 Eh
Sum of electronic and thermal Enthalpies -904.487491 Eh
Sum of electronic and thermal Free Energies -904.557242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1427 1.5430 -0.6411 2.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4671 -124.2754 -127.0802 2.9264 -2.2206 0.6018

Report data Creative Commons License
This HTML file Creative Commons License