GENERAL INFO

Title: 000070578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 3
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: -899.138106468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9832 -1.2370 4.4543 5.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8517 -96.1990 -120.5865 4.2445 7.6521 -6.3313

JOB |

Energies

Energy Value Units
SCF Done: -899.138093416 Eh
Zero-point correction 0.293997 Eh
Thermal correction to Energy 0.313011 Eh
Thermal correction to Enthalpy 0.313955 Eh
Thermal correction to Gibbs Free Energy 0.243893 Eh
Sum of electronic and zero-point Energies -898.844097 Eh
Sum of electronic and thermal Energies -898.825083 Eh
Sum of electronic and thermal Enthalpies -898.824138 Eh
Sum of electronic and thermal Free Energies -898.894200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4869 0.5777 4.3338 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1505 -100.2329 -120.6215 8.4217 -5.7720 7.4403

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