GENERAL INFO

Title: 000095229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 4
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: -932.538573545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3660 -4.7244 2.9409 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8291 -116.6784 -123.4215 11.2069 7.8677 -6.8733

JOB |

Energies

Energy Value Units
SCF Done: -932.538574336 Eh
Zero-point correction 0.225499 Eh
Thermal correction to Energy 0.242167 Eh
Thermal correction to Enthalpy 0.243111 Eh
Thermal correction to Gibbs Free Energy 0.177692 Eh
Sum of electronic and zero-point Energies -932.313075 Eh
Sum of electronic and thermal Energies -932.296408 Eh
Sum of electronic and thermal Enthalpies -932.295463 Eh
Sum of electronic and thermal Free Energies -932.360883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5683 -3.1848 -4.5431 5.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4359 -123.5355 -117.0748 -12.6980 3.6690 6.7363

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