GENERAL INFO

Title: 000230785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.620805254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7725 -1.0383 0.1218 1.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0066 -83.4400 -100.8505 5.6139 -0.5175 -1.9093

JOB |

Energies

Energy Value Units
SCF Done: -782.620787545 Eh
Zero-point correction 0.233017 Eh
Thermal correction to Energy 0.248858 Eh
Thermal correction to Enthalpy 0.249802 Eh
Thermal correction to Gibbs Free Energy 0.188303 Eh
Sum of electronic and zero-point Energies -782.387771 Eh
Sum of electronic and thermal Energies -782.371930 Eh
Sum of electronic and thermal Enthalpies -782.370986 Eh
Sum of electronic and thermal Free Energies -782.432485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 -1.0436 -0.0109 1.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0231 -83.2639 -101.0592 -5.6384 -0.0543 -0.0133

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