GENERAL INFO

Title: 000027379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.655023992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 0.7513 -1.6328 3.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1276 -114.8658 -113.7482 2.8161 15.7824 5.1118

JOB |

Energies

Energy Value Units
SCF Done: -864.654993386 Eh
Zero-point correction 0.353831 Eh
Thermal correction to Energy 0.375530 Eh
Thermal correction to Enthalpy 0.376474 Eh
Thermal correction to Gibbs Free Energy 0.297780 Eh
Sum of electronic and zero-point Energies -864.301163 Eh
Sum of electronic and thermal Energies -864.279464 Eh
Sum of electronic and thermal Enthalpies -864.278519 Eh
Sum of electronic and thermal Free Energies -864.357214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3300 0.4870 -1.8281 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5581 -113.3109 -116.3995 5.3737 14.8776 4.8658

Report data Creative Commons License
This HTML file Creative Commons License