GENERAL INFO

Title: /Me/singlet product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -553.821594303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 -6.8138 -1.3679 6.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5821 -67.1057 -73.8048 -10.5503 -4.8043 1.7120

JOB |

Energies

Energy Value Units
SCF Done: -553.821594303 Eh
Zero-point correction 0.188403 Eh
Thermal correction to Energy 0.199782 Eh
Thermal correction to Enthalpy 0.200726 Eh
Thermal correction to Gibbs Free Energy 0.150488 Eh
Sum of electronic and zero-point Energies -553.633191 Eh
Sum of electronic and thermal Energies -553.621812 Eh
Sum of electronic and thermal Enthalpies -553.620868 Eh
Sum of electronic and thermal Free Energies -553.671107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 -6.8138 -1.3679 6.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5821 -67.1057 -73.8048 -10.5503 -4.8043 1.7120

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