GENERAL INFO

Title: 000053186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1126.74928489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8323 8.2849 -1.1595 8.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1318 -142.0911 -133.0487 20.0707 5.2592 4.1605

JOB |

Energies

Energy Value Units
SCF Done: -1126.74924313 Eh
Zero-point correction 0.335140 Eh
Thermal correction to Energy 0.359249 Eh
Thermal correction to Enthalpy 0.360193 Eh
Thermal correction to Gibbs Free Energy 0.279690 Eh
Sum of electronic and zero-point Energies -1126.414103 Eh
Sum of electronic and thermal Energies -1126.389994 Eh
Sum of electronic and thermal Enthalpies -1126.389050 Eh
Sum of electronic and thermal Free Energies -1126.469553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8224 8.3509 -0.5156 8.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9124 -141.9788 -133.4714 18.9612 2.8325 2.5625

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