GENERAL INFO

Title: 000288826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3
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: -823.024715332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7938 -3.8551 -1.4276 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0829 -103.1555 -111.9220 -0.9001 -8.2338 -8.7282

JOB |

Energies

Energy Value Units
SCF Done: -823.024761376 Eh
Zero-point correction 0.287183 Eh
Thermal correction to Energy 0.302591 Eh
Thermal correction to Enthalpy 0.303535 Eh
Thermal correction to Gibbs Free Energy 0.242948 Eh
Sum of electronic and zero-point Energies -822.737578 Eh
Sum of electronic and thermal Energies -822.722170 Eh
Sum of electronic and thermal Enthalpies -822.721226 Eh
Sum of electronic and thermal Free Energies -822.781813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6648 -4.1581 0.5589 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4819 -112.0005 -102.9557 -5.2210 -7.2916 -8.0269

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