GENERAL INFO

Title: 000180947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1089.83849716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 2.0879 -0.0892 2.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9091 -148.1994 -129.0678 -4.9495 4.3840 2.2111

JOB |

Energies

Energy Value Units
SCF Done: -1089.83844345 Eh
Zero-point correction 0.358091 Eh
Thermal correction to Energy 0.378237 Eh
Thermal correction to Enthalpy 0.379181 Eh
Thermal correction to Gibbs Free Energy 0.310704 Eh
Sum of electronic and zero-point Energies -1089.480352 Eh
Sum of electronic and thermal Energies -1089.460206 Eh
Sum of electronic and thermal Enthalpies -1089.459262 Eh
Sum of electronic and thermal Free Energies -1089.527739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0216 -2.0551 -0.0650 2.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1037 -147.9576 -129.1293 -6.1494 -4.0048 -1.6504

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