GENERAL INFO

Title: 000263694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.834472793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.8157 -1.7555 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5877 -95.7776 -95.5643 -1.1380 4.6618 1.3608

JOB |

Energies

Energy Value Units
SCF Done: -761.834446237 Eh
Zero-point correction 0.239450 Eh
Thermal correction to Energy 0.254742 Eh
Thermal correction to Enthalpy 0.255686 Eh
Thermal correction to Gibbs Free Energy 0.196243 Eh
Sum of electronic and zero-point Energies -761.594997 Eh
Sum of electronic and thermal Energies -761.579704 Eh
Sum of electronic and thermal Enthalpies -761.578760 Eh
Sum of electronic and thermal Free Energies -761.638203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4267 -1.6304 1.8818 2.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9144 -97.0218 -95.1646 -0.1703 4.7712 -1.5111

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