GENERAL INFO

Title: 000293280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.692229631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7214 1.0264 1.1085 3.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0357 -99.1075 -100.6711 3.3966 1.3220 1.0801

JOB |

Energies

Energy Value Units
SCF Done: -820.692263115 Eh
Zero-point correction 0.241074 Eh
Thermal correction to Energy 0.256547 Eh
Thermal correction to Enthalpy 0.257491 Eh
Thermal correction to Gibbs Free Energy 0.196490 Eh
Sum of electronic and zero-point Energies -820.451189 Eh
Sum of electronic and thermal Energies -820.435717 Eh
Sum of electronic and thermal Enthalpies -820.434772 Eh
Sum of electronic and thermal Free Energies -820.495773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0194 0.1531 -0.7387 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1986 -101.1096 -99.9206 -0.0040 -3.3872 0.1609

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