GENERAL INFO

Title: 000057572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -709.797012473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 0.6004 -1.5865 1.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8958 -93.0412 -97.3133 1.7728 7.8673 -3.2713

JOB |

Energies

Energy Value Units
SCF Done: -709.797019049 Eh
Zero-point correction 0.272681 Eh
Thermal correction to Energy 0.287858 Eh
Thermal correction to Enthalpy 0.288802 Eh
Thermal correction to Gibbs Free Energy 0.226682 Eh
Sum of electronic and zero-point Energies -709.524338 Eh
Sum of electronic and thermal Energies -709.509161 Eh
Sum of electronic and thermal Enthalpies -709.508217 Eh
Sum of electronic and thermal Free Energies -709.570337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0178 -0.4914 1.6236 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8270 -93.6010 -96.7776 -2.2235 -7.4477 -3.5900

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