GENERAL INFO

Title: 000005861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.422317100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8320 -3.5081 -2.4241 17.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6423 -106.5934 -115.5196 8.6209 -4.7485 -5.0537

JOB |

Energies

Energy Value Units
SCF Done: -980.422377195 Eh
Zero-point correction 0.413633 Eh
Thermal correction to Energy 0.434734 Eh
Thermal correction to Enthalpy 0.435678 Eh
Thermal correction to Gibbs Free Energy 0.362761 Eh
Sum of electronic and zero-point Energies -980.008744 Eh
Sum of electronic and thermal Energies -979.987644 Eh
Sum of electronic and thermal Enthalpies -979.986699 Eh
Sum of electronic and thermal Free Energies -980.059616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3368 3.1111 -2.7590 16.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7492 -108.5196 -115.0910 6.1845 3.8977 5.5269

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