GENERAL INFO

Title: 000042588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31809
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: -1184.41830497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7968 1.4022 1.6196 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0344 -157.7418 -145.5497 -2.7262 9.1119 -5.0822

JOB |

Energies

Energy Value Units
SCF Done: -1184.41819308 Eh
Zero-point correction 0.393836 Eh
Thermal correction to Energy 0.420884 Eh
Thermal correction to Enthalpy 0.421828 Eh
Thermal correction to Gibbs Free Energy 0.332672 Eh
Sum of electronic and zero-point Energies -1184.024357 Eh
Sum of electronic and thermal Energies -1183.997309 Eh
Sum of electronic and thermal Enthalpies -1183.996365 Eh
Sum of electronic and thermal Free Energies -1184.085521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9328 0.6400 -1.7670 4.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3975 -158.0980 -146.4873 0.8396 10.2620 2.7876

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