GENERAL INFO

Title: 000158670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1127.87034485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0352 4.2576 1.9750 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3764 -145.7934 -140.6504 -6.0632 -4.0758 -3.1659

JOB |

Energies

Energy Value Units
SCF Done: -1127.87034338 Eh
Zero-point correction 0.363117 Eh
Thermal correction to Energy 0.383760 Eh
Thermal correction to Enthalpy 0.384705 Eh
Thermal correction to Gibbs Free Energy 0.315426 Eh
Sum of electronic and zero-point Energies -1127.507226 Eh
Sum of electronic and thermal Energies -1127.486583 Eh
Sum of electronic and thermal Enthalpies -1127.485639 Eh
Sum of electronic and thermal Free Energies -1127.554917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1434 4.1424 2.1010 5.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3977 -145.3667 -141.3193 -5.0124 -3.6052 -3.7258

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