GENERAL INFO

Title: 000005527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1125.57119582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2056 -2.8942 -0.3613 3.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9187 -129.2578 -142.4878 0.6791 2.1970 -1.1388

JOB |

Energies

Energy Value Units
SCF Done: -1125.57118722 Eh
Zero-point correction 0.313731 Eh
Thermal correction to Energy 0.336474 Eh
Thermal correction to Enthalpy 0.337418 Eh
Thermal correction to Gibbs Free Energy 0.259054 Eh
Sum of electronic and zero-point Energies -1125.257457 Eh
Sum of electronic and thermal Energies -1125.234713 Eh
Sum of electronic and thermal Enthalpies -1125.233769 Eh
Sum of electronic and thermal Free Energies -1125.312133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2538 2.8959 -0.0380 3.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1743 -130.0548 -141.9671 0.2399 -2.6162 2.7760

Report data Creative Commons License
This HTML file Creative Commons License