GENERAL INFO

Title: 000182569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -1129.13453162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6411 -0.6763 -1.3870 3.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3635 -132.2991 -139.0222 5.6587 -6.5690 -4.0410

JOB |

Energies

Energy Value Units
SCF Done: -1129.13454844 Eh
Zero-point correction 0.382616 Eh
Thermal correction to Energy 0.406080 Eh
Thermal correction to Enthalpy 0.407024 Eh
Thermal correction to Gibbs Free Energy 0.327965 Eh
Sum of electronic and zero-point Energies -1128.751933 Eh
Sum of electronic and thermal Energies -1128.728469 Eh
Sum of electronic and thermal Enthalpies -1128.727525 Eh
Sum of electronic and thermal Free Energies -1128.806583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7340 -0.0316 -1.3039 3.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6799 -132.9829 -139.2311 2.7045 -7.9147 -2.6668

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