GENERAL INFO

Title: 000048991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.103593243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1450 1.6807 0.0044 2.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2623 -127.3733 -130.7336 -12.8285 -4.2729 0.0791

JOB |

Energies

Energy Value Units
SCF Done: -906.103535056 Eh
Zero-point correction 0.414757 Eh
Thermal correction to Energy 0.436670 Eh
Thermal correction to Enthalpy 0.437614 Eh
Thermal correction to Gibbs Free Energy 0.360546 Eh
Sum of electronic and zero-point Energies -905.688778 Eh
Sum of electronic and thermal Energies -905.666865 Eh
Sum of electronic and thermal Enthalpies -905.665921 Eh
Sum of electronic and thermal Free Energies -905.742989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 1.6619 0.0964 2.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1770 -127.0003 -130.7798 13.6717 -3.2757 0.1510

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