GENERAL INFO

Title: 000019692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -632.319113154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 -0.9185 1.0608 1.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1248 -89.0429 -79.3035 -5.3167 2.4497 -2.5493

JOB |

Energies

Energy Value Units
SCF Done: -632.319119191 Eh
Zero-point correction 0.225139 Eh
Thermal correction to Energy 0.238662 Eh
Thermal correction to Enthalpy 0.239606 Eh
Thermal correction to Gibbs Free Energy 0.184140 Eh
Sum of electronic and zero-point Energies -632.093980 Eh
Sum of electronic and thermal Energies -632.080457 Eh
Sum of electronic and thermal Enthalpies -632.079513 Eh
Sum of electronic and thermal Free Energies -632.134979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1250 0.9579 -1.0258 1.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0184 -79.8083 -88.5181 -1.9887 5.2205 -3.7310

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