GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493239
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C13H13NO2
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: -707.121637359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 1.6363 0.3598 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6113 -94.4000 -89.3559 1.5966 1.5218 4.1168

JOB |

Energies

Energy Value Units
SCF Done: -707.121637359 Eh
Zero-point correction 0.236239 Eh
Thermal correction to Energy 0.249892 Eh
Thermal correction to Enthalpy 0.250836 Eh
Thermal correction to Gibbs Free Energy 0.193887 Eh
Sum of electronic and zero-point Energies -706.885398 Eh
Sum of electronic and thermal Energies -706.871745 Eh
Sum of electronic and thermal Enthalpies -706.870801 Eh
Sum of electronic and thermal Free Energies -706.927750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 1.6363 0.3598 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6113 -94.4000 -89.3559 1.5966 1.5218 4.1168

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