GENERAL INFO

Title: 000021102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1086.35387107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 1.6978 0.7929 1.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8179 -118.3946 -140.6162 26.1377 16.1941 -1.8933

JOB |

Energies

Energy Value Units
SCF Done: -1086.35382988 Eh
Zero-point correction 0.284507 Eh
Thermal correction to Energy 0.306286 Eh
Thermal correction to Enthalpy 0.307231 Eh
Thermal correction to Gibbs Free Energy 0.229656 Eh
Sum of electronic and zero-point Energies -1086.069323 Eh
Sum of electronic and thermal Energies -1086.047544 Eh
Sum of electronic and thermal Enthalpies -1086.046599 Eh
Sum of electronic and thermal Free Energies -1086.124174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2284 1.7381 0.6840 1.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5522 -117.3243 -140.3190 27.4533 14.5587 -2.9181

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