GENERAL INFO

Title: 000097606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62578
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: -595.478929529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 0.2136 -1.8984 3.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2046 -80.5121 -80.5875 -5.5213 -4.4014 -3.6008

JOB |

Energies

Energy Value Units
SCF Done: -595.478916090 Eh
Zero-point correction 0.244243 Eh
Thermal correction to Energy 0.257058 Eh
Thermal correction to Enthalpy 0.258002 Eh
Thermal correction to Gibbs Free Energy 0.202969 Eh
Sum of electronic and zero-point Energies -595.234673 Eh
Sum of electronic and thermal Energies -595.221858 Eh
Sum of electronic and thermal Enthalpies -595.220914 Eh
Sum of electronic and thermal Free Energies -595.275947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9969 -0.5144 -1.8314 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2587 -83.0996 -78.3600 -6.7270 -1.9880 -2.7398

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