GENERAL INFO

Title: 000189573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 4
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: -974.308022812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -2.9013 0.3448 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4589 -122.9316 -120.2032 -1.3201 -5.0083 -2.9588

JOB |

Energies

Energy Value Units
SCF Done: -974.308054785 Eh
Zero-point correction 0.296645 Eh
Thermal correction to Energy 0.317177 Eh
Thermal correction to Enthalpy 0.318121 Eh
Thermal correction to Gibbs Free Energy 0.247012 Eh
Sum of electronic and zero-point Energies -974.011410 Eh
Sum of electronic and thermal Energies -973.990878 Eh
Sum of electronic and thermal Enthalpies -973.989934 Eh
Sum of electronic and thermal Free Energies -974.061042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 2.9003 0.6154 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3504 -123.2698 -117.7473 -3.6918 6.1325 1.4155

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