GENERAL INFO

Title: 000040206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 5
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: -1131.51087184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1436 1.7377 1.6551 2.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5905 -131.7036 -147.5111 1.9420 -0.5743 -5.3378

JOB |

Energies

Energy Value Units
SCF Done: -1131.51083043 Eh
Zero-point correction 0.420659 Eh
Thermal correction to Energy 0.448973 Eh
Thermal correction to Enthalpy 0.449918 Eh
Thermal correction to Gibbs Free Energy 0.354203 Eh
Sum of electronic and zero-point Energies -1131.090172 Eh
Sum of electronic and thermal Energies -1131.061857 Eh
Sum of electronic and thermal Enthalpies -1131.060913 Eh
Sum of electronic and thermal Free Energies -1131.156628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 -1.8990 -1.4738 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2063 -132.3527 -146.3265 -2.8506 1.9516 -7.0662

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