GENERAL INFO

Title: 000095056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61294
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: -595.421289574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -1.6797 1.1306 2.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2943 -74.7336 -88.8828 -8.4828 -0.1143 -0.6912

JOB |

Energies

Energy Value Units
SCF Done: -595.421288225 Eh
Zero-point correction 0.241780 Eh
Thermal correction to Energy 0.254694 Eh
Thermal correction to Enthalpy 0.255638 Eh
Thermal correction to Gibbs Free Energy 0.202499 Eh
Sum of electronic and zero-point Energies -595.179508 Eh
Sum of electronic and thermal Energies -595.166595 Eh
Sum of electronic and thermal Enthalpies -595.165650 Eh
Sum of electronic and thermal Free Energies -595.218789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7471 1.6739 1.1398 2.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4303 -74.7832 -88.9277 -8.6733 -0.1135 0.7550

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