GENERAL INFO

Title: 000048425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 5
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: -1184.46400943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2377 1.0718 1.0557 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7258 -146.9177 -146.8473 -2.3682 -10.8450 -3.1414

JOB |

Energies

Energy Value Units
SCF Done: -1184.46401549 Eh
Zero-point correction 0.397126 Eh
Thermal correction to Energy 0.423453 Eh
Thermal correction to Enthalpy 0.424398 Eh
Thermal correction to Gibbs Free Energy 0.338909 Eh
Sum of electronic and zero-point Energies -1184.066889 Eh
Sum of electronic and thermal Energies -1184.040562 Eh
Sum of electronic and thermal Enthalpies -1184.039618 Eh
Sum of electronic and thermal Free Energies -1184.125106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2579 -1.0171 1.1042 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2839 -146.7441 -147.6258 -1.7032 11.0538 3.2273

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