GENERAL INFO

Title: 000202769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -746.944300072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9647 1.0586 -0.1764 1.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4075 -82.2318 -96.9356 13.5132 -2.8768 3.9631

JOB |

Energies

Energy Value Units
SCF Done: -746.944285565 Eh
Zero-point correction 0.269365 Eh
Thermal correction to Energy 0.287128 Eh
Thermal correction to Enthalpy 0.288072 Eh
Thermal correction to Gibbs Free Energy 0.223202 Eh
Sum of electronic and zero-point Energies -746.674920 Eh
Sum of electronic and thermal Energies -746.657158 Eh
Sum of electronic and thermal Enthalpies -746.656213 Eh
Sum of electronic and thermal Free Energies -746.721084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0047 1.0230 -0.1631 1.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2717 -83.3707 -96.9459 14.1163 -2.7026 4.2481

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