GENERAL INFO

Title: 000221314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.531538559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5090 0.6143 -0.1386 5.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6201 -87.5236 -80.8680 6.7166 -7.7608 5.5223

JOB |

Energies

Energy Value Units
SCF Done: -706.531546324 Eh
Zero-point correction 0.222513 Eh
Thermal correction to Energy 0.237161 Eh
Thermal correction to Enthalpy 0.238105 Eh
Thermal correction to Gibbs Free Energy 0.178560 Eh
Sum of electronic and zero-point Energies -706.309034 Eh
Sum of electronic and thermal Energies -706.294385 Eh
Sum of electronic and thermal Enthalpies -706.293441 Eh
Sum of electronic and thermal Free Energies -706.352986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4967 0.2546 0.6805 5.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4675 -78.5163 -90.4247 5.5286 7.8048 -1.6562

Report data Creative Commons License
This HTML file Creative Commons License