GENERAL INFO

Title: 000110070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89134
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: -864.687459772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2534 4.9729 -1.6505 6.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6467 -117.9171 -115.3669 21.3337 -8.6333 12.1120

JOB |

Energies

Energy Value Units
SCF Done: -864.687443234 Eh
Zero-point correction 0.355256 Eh
Thermal correction to Energy 0.376137 Eh
Thermal correction to Enthalpy 0.377081 Eh
Thermal correction to Gibbs Free Energy 0.304615 Eh
Sum of electronic and zero-point Energies -864.332187 Eh
Sum of electronic and thermal Energies -864.311306 Eh
Sum of electronic and thermal Enthalpies -864.310362 Eh
Sum of electronic and thermal Free Energies -864.382828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0281 5.3705 0.1798 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5585 -128.1758 -108.2016 23.0296 -0.5872 7.5609

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