GENERAL INFO

Title: 000215434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O5
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: -1183.20336248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6933 1.6977 1.9721 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9771 -155.8958 -146.0843 -20.7546 3.0264 -2.5936

JOB |

Energies

Energy Value Units
SCF Done: -1183.20335424 Eh
Zero-point correction 0.378369 Eh
Thermal correction to Energy 0.401768 Eh
Thermal correction to Enthalpy 0.402713 Eh
Thermal correction to Gibbs Free Energy 0.323526 Eh
Sum of electronic and zero-point Energies -1182.824986 Eh
Sum of electronic and thermal Energies -1182.801586 Eh
Sum of electronic and thermal Enthalpies -1182.800642 Eh
Sum of electronic and thermal Free Energies -1182.879829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7148 -1.7111 1.9195 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5310 -156.4955 -146.0506 -20.5097 -3.3835 2.5790

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