GENERAL INFO

Title: 000041858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -708.652124259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5084 2.2136 -4.8101 5.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9840 -98.6389 -93.0657 -9.9339 -8.0123 2.8213

JOB |

Energies

Energy Value Units
SCF Done: -708.652156215 Eh
Zero-point correction 0.255561 Eh
Thermal correction to Energy 0.269056 Eh
Thermal correction to Enthalpy 0.270000 Eh
Thermal correction to Gibbs Free Energy 0.213682 Eh
Sum of electronic and zero-point Energies -708.396595 Eh
Sum of electronic and thermal Energies -708.383100 Eh
Sum of electronic and thermal Enthalpies -708.382156 Eh
Sum of electronic and thermal Free Energies -708.438474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 -4.9814 -1.7432 5.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5275 -98.6096 -94.4501 -1.7275 11.9421 3.2058

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