GENERAL INFO

Title: 000174602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.917653390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4218 5.7515 0.1087 7.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2284 -103.2082 -111.4184 17.8788 -1.6486 0.8487

JOB |

Energies

Energy Value Units
SCF Done: -859.917663634 Eh
Zero-point correction 0.266142 Eh
Thermal correction to Energy 0.284260 Eh
Thermal correction to Enthalpy 0.285204 Eh
Thermal correction to Gibbs Free Energy 0.220553 Eh
Sum of electronic and zero-point Energies -859.651522 Eh
Sum of electronic and thermal Energies -859.633403 Eh
Sum of electronic and thermal Enthalpies -859.632459 Eh
Sum of electronic and thermal Free Energies -859.697110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5483 5.6495 -0.2019 7.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2402 -102.8486 -111.3590 -17.8674 -1.4985 -0.3783

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