GENERAL INFO

Title: 000236842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.485678784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0121 0.1808 0.6550 4.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2155 -111.5619 -86.2782 -0.5023 -1.7151 7.8882

JOB |

Energies

Energy Value Units
SCF Done: -707.485693632 Eh
Zero-point correction 0.230618 Eh
Thermal correction to Energy 0.244640 Eh
Thermal correction to Enthalpy 0.245584 Eh
Thermal correction to Gibbs Free Energy 0.187579 Eh
Sum of electronic and zero-point Energies -707.255076 Eh
Sum of electronic and thermal Energies -707.241054 Eh
Sum of electronic and thermal Enthalpies -707.240110 Eh
Sum of electronic and thermal Free Energies -707.298114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0155 0.0181 0.6621 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3490 -113.7897 -84.0528 -0.0392 -1.6776 0.9880

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