GENERAL INFO

Title: 000205821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO4
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: -1056.33080381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5522 -0.3166 -3.0734 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2496 -117.9054 -148.2964 13.5983 -5.9134 -3.7777

JOB |

Energies

Energy Value Units
SCF Done: -1056.33078833 Eh
Zero-point correction 0.420628 Eh
Thermal correction to Energy 0.445585 Eh
Thermal correction to Enthalpy 0.446529 Eh
Thermal correction to Gibbs Free Energy 0.362612 Eh
Sum of electronic and zero-point Energies -1055.910161 Eh
Sum of electronic and thermal Energies -1055.885204 Eh
Sum of electronic and thermal Enthalpies -1055.884259 Eh
Sum of electronic and thermal Free Energies -1055.968176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5618 1.1707 -2.8476 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5040 -121.9836 -146.5626 11.0517 7.9594 8.0410

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