GENERAL INFO

Title: 000214649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO3
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: -933.590100734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0207 1.3090 -0.0040 7.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0527 -135.7463 -114.8966 3.4351 -0.0237 0.1364

JOB |

Energies

Energy Value Units
SCF Done: -933.590092578 Eh
Zero-point correction 0.233291 Eh
Thermal correction to Energy 0.249535 Eh
Thermal correction to Enthalpy 0.250479 Eh
Thermal correction to Gibbs Free Energy 0.188145 Eh
Sum of electronic and zero-point Energies -933.356801 Eh
Sum of electronic and thermal Energies -933.340557 Eh
Sum of electronic and thermal Enthalpies -933.339613 Eh
Sum of electronic and thermal Free Energies -933.401947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9970 -1.4306 -0.0019 7.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9036 -135.9546 -114.8956 3.6030 0.0123 -0.0330

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