GENERAL INFO

Title: 000032949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 5
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: -1049.41349477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6400 1.1328 -2.0591 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3826 -132.7039 -132.2736 3.5537 17.6685 -0.8976

JOB |

Energies

Energy Value Units
SCF Done: -1049.41346586 Eh
Zero-point correction 0.302372 Eh
Thermal correction to Energy 0.323473 Eh
Thermal correction to Enthalpy 0.324417 Eh
Thermal correction to Gibbs Free Energy 0.247433 Eh
Sum of electronic and zero-point Energies -1049.111094 Eh
Sum of electronic and thermal Energies -1049.089993 Eh
Sum of electronic and thermal Enthalpies -1049.089049 Eh
Sum of electronic and thermal Free Energies -1049.166033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7554 0.1556 -2.3107 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0988 -135.3986 -129.7902 10.3808 -14.4951 0.9789

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