GENERAL INFO

Title: 000173265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 2
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: -747.869516169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5055 1.6006 1.0417 7.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0417 -98.5283 -99.6720 -4.8769 -3.4191 7.0600

JOB |

Energies

Energy Value Units
SCF Done: -747.869456257 Eh
Zero-point correction 0.279534 Eh
Thermal correction to Energy 0.295049 Eh
Thermal correction to Enthalpy 0.295993 Eh
Thermal correction to Gibbs Free Energy 0.235854 Eh
Sum of electronic and zero-point Energies -747.589922 Eh
Sum of electronic and thermal Energies -747.574407 Eh
Sum of electronic and thermal Enthalpies -747.573463 Eh
Sum of electronic and thermal Free Energies -747.633602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4874 1.8978 -0.5618 7.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6604 -95.3410 -103.0022 6.5714 -2.2031 -5.8998

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