GENERAL INFO

Title: 000229317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.829380534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6250 -0.6773 0.6403 1.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9256 -80.3809 -100.4198 14.3516 -3.5805 2.0983

JOB |

Energies

Energy Value Units
SCF Done: -783.829343343 Eh
Zero-point correction 0.255242 Eh
Thermal correction to Energy 0.271247 Eh
Thermal correction to Enthalpy 0.272191 Eh
Thermal correction to Gibbs Free Energy 0.210897 Eh
Sum of electronic and zero-point Energies -783.574101 Eh
Sum of electronic and thermal Energies -783.558097 Eh
Sum of electronic and thermal Enthalpies -783.557152 Eh
Sum of electronic and thermal Free Energies -783.618446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7329 -0.5829 0.6187 1.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2782 -84.7583 -100.5179 17.0679 -3.2268 2.9863

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