GENERAL INFO

Title: 000017911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 1
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: -633.493881210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6813 -1.7930 -3.0352 3.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4220 -95.0523 -87.3447 -9.0676 -9.0141 -6.9075

JOB |

Energies

Energy Value Units
SCF Done: -633.493852616 Eh
Zero-point correction 0.244240 Eh
Thermal correction to Energy 0.259641 Eh
Thermal correction to Enthalpy 0.260586 Eh
Thermal correction to Gibbs Free Energy 0.199986 Eh
Sum of electronic and zero-point Energies -633.249612 Eh
Sum of electronic and thermal Energies -633.234211 Eh
Sum of electronic and thermal Enthalpies -633.233267 Eh
Sum of electronic and thermal Free Energies -633.293867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8442 -3.3631 0.7381 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9713 -91.0759 -90.3567 -11.0316 5.9903 8.1221

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