GENERAL INFO

Title: 000024433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.578980420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1518 -0.0180 0.0161 0.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2440 -80.1621 -87.2017 -4.1976 -0.2235 0.1719

JOB |

Energies

Energy Value Units
SCF Done: -632.578985247 Eh
Zero-point correction 0.240530 Eh
Thermal correction to Energy 0.253985 Eh
Thermal correction to Enthalpy 0.254929 Eh
Thermal correction to Gibbs Free Energy 0.199817 Eh
Sum of electronic and zero-point Energies -632.338455 Eh
Sum of electronic and thermal Energies -632.325000 Eh
Sum of electronic and thermal Enthalpies -632.324056 Eh
Sum of electronic and thermal Free Energies -632.379168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1511 0.0215 0.0161 0.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9917 -80.3500 -87.2069 -3.8057 0.1560 -0.1063

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