GENERAL INFO

Title: 000032149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19726
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: -669.386390648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0256 1.2428 0.2655 1.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6964 -77.3051 -92.3720 9.3440 2.8614 -1.4806

JOB |

Energies

Energy Value Units
SCF Done: -669.386442447 Eh
Zero-point correction 0.223291 Eh
Thermal correction to Energy 0.237704 Eh
Thermal correction to Enthalpy 0.238648 Eh
Thermal correction to Gibbs Free Energy 0.182707 Eh
Sum of electronic and zero-point Energies -669.163152 Eh
Sum of electronic and thermal Energies -669.148739 Eh
Sum of electronic and thermal Enthalpies -669.147795 Eh
Sum of electronic and thermal Free Energies -669.203736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1240 -1.1705 0.1841 1.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1094 -79.1733 -92.0169 8.7428 -2.2248 2.6673

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