GENERAL INFO

Title: 000058325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -784.986874489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2368 0.2194 -0.5894 1.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4312 -101.4642 -100.6883 -2.6814 4.2023 1.7038

JOB |

Energies

Energy Value Units
SCF Done: -784.986939841 Eh
Zero-point correction 0.279418 Eh
Thermal correction to Energy 0.295308 Eh
Thermal correction to Enthalpy 0.296252 Eh
Thermal correction to Gibbs Free Energy 0.234409 Eh
Sum of electronic and zero-point Energies -784.707521 Eh
Sum of electronic and thermal Energies -784.691632 Eh
Sum of electronic and thermal Enthalpies -784.690688 Eh
Sum of electronic and thermal Free Energies -784.752531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2487 0.4020 -0.4522 1.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7650 -99.6418 -102.6418 1.9004 -4.1343 0.8273

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