GENERAL INFO

Title: 000220421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.574214121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4295 -0.8442 1.9977 2.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3876 -78.7429 -88.5253 -4.1032 -0.1001 5.2753

JOB |

Energies

Energy Value Units
SCF Done: -632.574211029 Eh
Zero-point correction 0.240233 Eh
Thermal correction to Energy 0.254629 Eh
Thermal correction to Enthalpy 0.255573 Eh
Thermal correction to Gibbs Free Energy 0.196555 Eh
Sum of electronic and zero-point Energies -632.333978 Eh
Sum of electronic and thermal Energies -632.319582 Eh
Sum of electronic and thermal Enthalpies -632.318638 Eh
Sum of electronic and thermal Free Energies -632.377656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4398 0.4730 -2.1143 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6605 -77.8020 -90.5743 3.4217 -0.7532 3.1007

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