GENERAL INFO

Title: 000187064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1010.19558297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 3.3267 1.8710 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4084 -116.1568 -129.4936 5.4178 -3.9390 -1.0104

JOB |

Energies

Energy Value Units
SCF Done: -1010.19558557 Eh
Zero-point correction 0.273817 Eh
Thermal correction to Energy 0.293999 Eh
Thermal correction to Enthalpy 0.294943 Eh
Thermal correction to Gibbs Free Energy 0.221645 Eh
Sum of electronic and zero-point Energies -1009.921769 Eh
Sum of electronic and thermal Energies -1009.901587 Eh
Sum of electronic and thermal Enthalpies -1009.900643 Eh
Sum of electronic and thermal Free Energies -1009.973941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1624 0.6707 -3.7542 3.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9182 -127.5096 -118.9022 -5.0999 -2.0242 4.5205

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