GENERAL INFO

Title: 000032019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1049.38418478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4400 -3.9044 1.0232 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7863 -137.8847 -125.9910 -27.1838 6.6878 -2.2967

JOB |

Energies

Energy Value Units
SCF Done: -1049.38419146 Eh
Zero-point correction 0.300458 Eh
Thermal correction to Energy 0.322453 Eh
Thermal correction to Enthalpy 0.323397 Eh
Thermal correction to Gibbs Free Energy 0.245535 Eh
Sum of electronic and zero-point Energies -1049.083733 Eh
Sum of electronic and thermal Energies -1049.061738 Eh
Sum of electronic and thermal Enthalpies -1049.060794 Eh
Sum of electronic and thermal Free Energies -1049.138656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5458 -3.8932 0.9041 4.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0335 -138.9243 -126.3241 -26.8959 5.8660 -2.1443

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