GENERAL INFO

Title: 000110472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: -796.450371557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8633 -4.7237 -0.9578 4.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9462 -129.0198 -121.3739 -39.2658 -11.2369 -3.1029

JOB |

Energies

Energy Value Units
SCF Done: -796.450365381 Eh
Zero-point correction 0.466937 Eh
Thermal correction to Energy 0.491365 Eh
Thermal correction to Enthalpy 0.492309 Eh
Thermal correction to Gibbs Free Energy 0.407732 Eh
Sum of electronic and zero-point Energies -795.983428 Eh
Sum of electronic and thermal Energies -795.959001 Eh
Sum of electronic and thermal Enthalpies -795.958057 Eh
Sum of electronic and thermal Free Energies -796.042634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8321 -4.8013 0.4816 4.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8904 -130.4355 -120.7290 41.4525 -7.3416 2.0133

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