GENERAL INFO

Title: 000297169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5
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: -1049.44521108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8590 -4.5086 2.1049 5.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6001 -128.8442 -130.4084 -20.0552 7.2933 5.0655

JOB |

Energies

Energy Value Units
SCF Done: -1049.44526092 Eh
Zero-point correction 0.302404 Eh
Thermal correction to Energy 0.323835 Eh
Thermal correction to Enthalpy 0.324779 Eh
Thermal correction to Gibbs Free Energy 0.248867 Eh
Sum of electronic and zero-point Energies -1049.142857 Eh
Sum of electronic and thermal Energies -1049.121426 Eh
Sum of electronic and thermal Enthalpies -1049.120482 Eh
Sum of electronic and thermal Free Energies -1049.196394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 -4.7394 1.5362 5.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3073 -130.5972 -128.9172 -20.8816 5.0800 4.6958

Report data Creative Commons License
This HTML file Creative Commons License