GENERAL INFO

Title: 000231104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO4
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: -1053.93285999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7489 1.0193 0.1763 1.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8072 -131.3181 -122.5621 11.9029 15.0330 14.5870

JOB |

Energies

Energy Value Units
SCF Done: -1053.93288311 Eh
Zero-point correction 0.375911 Eh
Thermal correction to Energy 0.400000 Eh
Thermal correction to Enthalpy 0.400944 Eh
Thermal correction to Gibbs Free Energy 0.320624 Eh
Sum of electronic and zero-point Energies -1053.556972 Eh
Sum of electronic and thermal Energies -1053.532884 Eh
Sum of electronic and thermal Enthalpies -1053.531939 Eh
Sum of electronic and thermal Free Energies -1053.612260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9914 0.7323 -0.3358 1.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6246 -142.1430 -128.8898 -1.7025 19.5026 -0.5455

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