GENERAL INFO

Title: 000058977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -751.485881266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -2.2486 3.3999 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7244 -106.0588 -104.8323 5.8579 -7.4377 6.4554

JOB |

Energies

Energy Value Units
SCF Done: -751.485811027 Eh
Zero-point correction 0.345197 Eh
Thermal correction to Energy 0.364876 Eh
Thermal correction to Enthalpy 0.365820 Eh
Thermal correction to Gibbs Free Energy 0.291119 Eh
Sum of electronic and zero-point Energies -751.140614 Eh
Sum of electronic and thermal Energies -751.120935 Eh
Sum of electronic and thermal Enthalpies -751.119991 Eh
Sum of electronic and thermal Free Energies -751.194692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 1.4740 -3.7850 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6803 -103.0167 -108.2334 -4.7000 9.4354 5.9344

Report data Creative Commons License
This HTML file Creative Commons License