GENERAL INFO

Title: 000223359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.291042503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4266 4.3849 -2.2201 4.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5556 -102.3711 -113.0489 13.0022 2.3499 0.2981

JOB |

Energies

Energy Value Units
SCF Done: -824.291065691 Eh
Zero-point correction 0.303935 Eh
Thermal correction to Energy 0.322961 Eh
Thermal correction to Enthalpy 0.323905 Eh
Thermal correction to Gibbs Free Energy 0.255778 Eh
Sum of electronic and zero-point Energies -823.987130 Eh
Sum of electronic and thermal Energies -823.968105 Eh
Sum of electronic and thermal Enthalpies -823.967160 Eh
Sum of electronic and thermal Free Energies -824.035288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 -4.5096 -1.9448 4.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9546 -102.4216 -113.3848 12.8890 -2.6218 -0.9436

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