GENERAL INFO

Title: 000229531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -785.035196636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 2.3392 2.8155 3.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0716 -100.0146 -97.5601 -1.2841 0.1197 3.3190

JOB |

Energies

Energy Value Units
SCF Done: -785.035212323 Eh
Zero-point correction 0.277176 Eh
Thermal correction to Energy 0.294650 Eh
Thermal correction to Enthalpy 0.295594 Eh
Thermal correction to Gibbs Free Energy 0.230542 Eh
Sum of electronic and zero-point Energies -784.758037 Eh
Sum of electronic and thermal Energies -784.740562 Eh
Sum of electronic and thermal Enthalpies -784.739618 Eh
Sum of electronic and thermal Free Energies -784.804670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4147 -2.6392 -2.4941 3.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5739 -99.1755 -98.5667 1.6455 0.1614 3.4838

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