GENERAL INFO

Title: 000009804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1133.05904099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5735 -2.8325 2.2526 15.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0963 -128.4919 -121.8240 10.0329 -3.2297 -5.7786

JOB |

Energies

Energy Value Units
SCF Done: -1133.05895174 Eh
Zero-point correction 0.459480 Eh
Thermal correction to Energy 0.486697 Eh
Thermal correction to Enthalpy 0.487641 Eh
Thermal correction to Gibbs Free Energy 0.402083 Eh
Sum of electronic and zero-point Energies -1132.599472 Eh
Sum of electronic and thermal Energies -1132.572255 Eh
Sum of electronic and thermal Enthalpies -1132.571311 Eh
Sum of electronic and thermal Free Energies -1132.656869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2994 -3.2375 1.4218 13.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0847 -119.6551 -132.0008 -8.6051 1.3021 2.0476

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