GENERAL INFO

Title: 000050274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -982.469519076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 -3.8548 -0.6694 3.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6673 -134.9501 -136.5283 11.6199 -1.9538 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -982.469491815 Eh
Zero-point correction 0.439684 Eh
Thermal correction to Energy 0.465002 Eh
Thermal correction to Enthalpy 0.465946 Eh
Thermal correction to Gibbs Free Energy 0.380274 Eh
Sum of electronic and zero-point Energies -982.029808 Eh
Sum of electronic and thermal Energies -982.004490 Eh
Sum of electronic and thermal Enthalpies -982.003545 Eh
Sum of electronic and thermal Free Energies -982.089218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6171 -3.5594 -0.7470 3.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3311 -128.6464 -136.5111 14.1233 -1.6387 -0.4379

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