GENERAL INFO

Title: 000200685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 4
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: -1055.18192474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0954 2.6541 2.8450 4.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7497 -142.1466 -144.2217 7.1998 -1.8080 0.8728

JOB |

Energies

Energy Value Units
SCF Done: -1055.18187335 Eh
Zero-point correction 0.402895 Eh
Thermal correction to Energy 0.423943 Eh
Thermal correction to Enthalpy 0.424887 Eh
Thermal correction to Gibbs Free Energy 0.353280 Eh
Sum of electronic and zero-point Energies -1054.778978 Eh
Sum of electronic and thermal Energies -1054.757930 Eh
Sum of electronic and thermal Enthalpies -1054.756986 Eh
Sum of electronic and thermal Free Energies -1054.828593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4540 -2.8153 -2.2043 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9835 -140.7067 -144.2520 -7.7427 0.2088 1.8183

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