GENERAL INFO

Title: 000267180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165329
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: -821.885175820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2982 1.0090 0.0294 1.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3968 -116.6612 -101.4253 -12.1449 3.0371 7.1514

JOB |

Energies

Energy Value Units
SCF Done: -821.885167743 Eh
Zero-point correction 0.260992 Eh
Thermal correction to Energy 0.277833 Eh
Thermal correction to Enthalpy 0.278777 Eh
Thermal correction to Gibbs Free Energy 0.215489 Eh
Sum of electronic and zero-point Energies -821.624176 Eh
Sum of electronic and thermal Energies -821.607335 Eh
Sum of electronic and thermal Enthalpies -821.606391 Eh
Sum of electronic and thermal Free Energies -821.669679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 -0.9945 0.1712 1.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4798 -118.3287 -99.5736 -12.8036 -1.3720 -4.2737

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