GENERAL INFO

Title: 000005400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -595.442982121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2049 3.1555 0.3566 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6519 -90.6580 -83.0287 -1.0672 -2.2438 -1.9206

JOB |

Energies

Energy Value Units
SCF Done: -595.443003680 Eh
Zero-point correction 0.241713 Eh
Thermal correction to Energy 0.254996 Eh
Thermal correction to Enthalpy 0.255940 Eh
Thermal correction to Gibbs Free Energy 0.200547 Eh
Sum of electronic and zero-point Energies -595.201290 Eh
Sum of electronic and thermal Energies -595.188007 Eh
Sum of electronic and thermal Enthalpies -595.187063 Eh
Sum of electronic and thermal Free Energies -595.242457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 -3.1761 -0.0138 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6270 -91.0085 -82.7877 -1.9043 1.7148 0.9362

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