GENERAL INFO

Title: 000176708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.593564831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 -0.0158 2.8385 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6402 -84.0883 -90.2296 -0.0507 12.9376 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -670.593551764 Eh
Zero-point correction 0.242512 Eh
Thermal correction to Energy 0.257842 Eh
Thermal correction to Enthalpy 0.258787 Eh
Thermal correction to Gibbs Free Energy 0.199700 Eh
Sum of electronic and zero-point Energies -670.351040 Eh
Sum of electronic and thermal Energies -670.335709 Eh
Sum of electronic and thermal Enthalpies -670.334765 Eh
Sum of electronic and thermal Free Energies -670.393851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6936 0.0351 -2.8592 2.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7588 -84.0881 -91.1028 0.1358 -12.4351 0.0226

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