GENERAL INFO

Title: 000280279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4
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: -1052.74369900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0863 -0.2185 1.2193 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3846 -117.9276 -135.7822 -2.5237 11.3300 -0.7710

JOB |

Energies

Energy Value Units
SCF Done: -1052.74370539 Eh
Zero-point correction 0.354234 Eh
Thermal correction to Energy 0.376991 Eh
Thermal correction to Enthalpy 0.377935 Eh
Thermal correction to Gibbs Free Energy 0.301600 Eh
Sum of electronic and zero-point Energies -1052.389471 Eh
Sum of electronic and thermal Energies -1052.366714 Eh
Sum of electronic and thermal Enthalpies -1052.365770 Eh
Sum of electronic and thermal Free Energies -1052.442105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0901 -0.1088 -1.2305 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1600 -118.2116 -135.4967 1.7038 11.6271 1.6322

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