GENERAL INFO

Title: 000078047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.417532667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5509 2.6397 0.8552 2.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9509 -76.0861 -95.2513 -5.8375 4.0957 -4.8927

JOB |

Energies

Energy Value Units
SCF Done: -669.417542739 Eh
Zero-point correction 0.223557 Eh
Thermal correction to Energy 0.236722 Eh
Thermal correction to Enthalpy 0.237666 Eh
Thermal correction to Gibbs Free Energy 0.182454 Eh
Sum of electronic and zero-point Energies -669.193985 Eh
Sum of electronic and thermal Energies -669.180821 Eh
Sum of electronic and thermal Enthalpies -669.179876 Eh
Sum of electronic and thermal Free Energies -669.235089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 2.6328 -0.8463 2.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5210 -76.1313 -95.1592 6.2013 3.9884 4.7472

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