GENERAL INFO

Title: 000037211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 6
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: -1162.57140118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6581 -3.5000 0.1317 4.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7283 -142.4885 -140.5164 1.6812 -6.4978 4.6145

JOB |

Energies

Energy Value Units
SCF Done: -1162.57137777 Eh
Zero-point correction 0.314589 Eh
Thermal correction to Energy 0.335624 Eh
Thermal correction to Enthalpy 0.336568 Eh
Thermal correction to Gibbs Free Energy 0.261405 Eh
Sum of electronic and zero-point Energies -1162.256789 Eh
Sum of electronic and thermal Energies -1162.235754 Eh
Sum of electronic and thermal Enthalpies -1162.234810 Eh
Sum of electronic and thermal Free Energies -1162.309973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6506 -3.5080 -0.0181 4.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3970 -142.9022 -140.1072 2.8893 -6.4660 4.4558

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