GENERAL INFO

Title: 000153133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 7
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: -1277.06364592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2616 3.0062 -1.3884 3.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9843 -149.4980 -158.3855 9.3231 0.0368 1.3342

JOB |

Energies

Energy Value Units
SCF Done: -1277.06362424 Eh
Zero-point correction 0.343259 Eh
Thermal correction to Energy 0.368666 Eh
Thermal correction to Enthalpy 0.369610 Eh
Thermal correction to Gibbs Free Energy 0.283500 Eh
Sum of electronic and zero-point Energies -1276.720366 Eh
Sum of electronic and thermal Energies -1276.694959 Eh
Sum of electronic and thermal Enthalpies -1276.694015 Eh
Sum of electronic and thermal Free Energies -1276.780124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3494 -3.2990 0.1685 3.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6300 -153.1733 -155.3396 6.8578 -4.9438 -3.8536

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