GENERAL INFO

Title: 000056818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.366377159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4999 -1.8513 0.7120 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6625 -119.0478 -95.6672 4.4539 -0.4869 7.0393

JOB |

Energies

Energy Value Units
SCF Done: -714.366259962 Eh
Zero-point correction 0.350159 Eh
Thermal correction to Energy 0.367155 Eh
Thermal correction to Enthalpy 0.368100 Eh
Thermal correction to Gibbs Free Energy 0.305739 Eh
Sum of electronic and zero-point Energies -714.016101 Eh
Sum of electronic and thermal Energies -713.999105 Eh
Sum of electronic and thermal Enthalpies -713.998160 Eh
Sum of electronic and thermal Free Energies -714.060521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 -1.7206 -0.7183 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5638 -116.5718 -95.9019 -6.9995 -1.3158 -7.0588

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