GENERAL INFO

Title: 000230790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.877932465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2611 -1.3414 0.2507 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8786 -93.1140 -107.2687 6.7070 -0.0968 -0.6431

JOB |

Energies

Energy Value Units
SCF Done: -821.877883760 Eh
Zero-point correction 0.261181 Eh
Thermal correction to Energy 0.278222 Eh
Thermal correction to Enthalpy 0.279167 Eh
Thermal correction to Gibbs Free Energy 0.214688 Eh
Sum of electronic and zero-point Energies -821.616702 Eh
Sum of electronic and thermal Energies -821.599661 Eh
Sum of electronic and thermal Enthalpies -821.598717 Eh
Sum of electronic and thermal Free Energies -821.663196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1080 -1.3765 0.1550 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4290 -94.5966 -107.3202 6.2078 0.5470 0.5517

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