GENERAL INFO

Title: 000056478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -789.540025728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1761 -1.0605 3.3068 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1966 -109.2247 -113.2642 2.8081 -0.5172 -0.6852

JOB |

Energies

Energy Value Units
SCF Done: -789.540021114 Eh
Zero-point correction 0.349563 Eh
Thermal correction to Energy 0.369198 Eh
Thermal correction to Enthalpy 0.370143 Eh
Thermal correction to Gibbs Free Energy 0.299616 Eh
Sum of electronic and zero-point Energies -789.190458 Eh
Sum of electronic and thermal Energies -789.170823 Eh
Sum of electronic and thermal Enthalpies -789.169879 Eh
Sum of electronic and thermal Free Energies -789.240405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3155 3.4182 -0.5566 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1491 -113.0488 -109.6253 -0.5025 -2.1675 -1.1758

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